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ERYTHROSINE
ID: ALA1332616
Max Phase: Unknown
Molecular Formula: C20H8I4O5
Molecular Weight: 835.89
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (3): Erythrosine sodium anhydrous | Erythrosine, sodium anhydrous | NSC-36685
Synonyms from Alternative Forms(3):
Canonical SMILES: O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I
Standard InChI: InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H
Standard InChI Key: OALHHIHQOFIMEF-UHFFFAOYSA-N
Associated Targets(Human)
USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)
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RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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|---|
BLM Tchem Bloom syndrome protein (4248 Activities)
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|---|
RXFP1 Tchem Relaxin receptor 1 (6345 Activities)
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|---|
KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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|---|
EYA2 Tbio Eyes absent homolog 2 (5884 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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|---|
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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|---|
VDR Tclin Vitamin D receptor (26531 Activities)
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|---|
POLK Tbio DNA polymerase kappa (8653 Activities)
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|---|
SN12C (47755 Activities)
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|---|
NCI-H23 (49055 Activities)
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|---|
ACHN (49357 Activities)
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|---|
UO-31 (46270 Activities)
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|---|
HOP-92 (41141 Activities)
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|---|
DU-145 (51482 Activities)
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|---|
SK-MEL-5 (47095 Activities)
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|---|
SF-539 (44845 Activities)
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|---|
Malme-3M (44254 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
K562 (73714 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
OVCAR-3 (48710 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MOLT-4 (49676 Activities)
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|---|
NCI/ADR-RES (33767 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HOP-62 (47048 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
U-251 (51189 Activities)
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|---|
OVCAR-8 (47708 Activities)
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|---|
OVCAR-5 (45555 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MDA-MB-231 (73002 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SNB-19 (46794 Activities)
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|---|
TK-10 (45540 Activities)
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|---|
SR (39847 Activities)
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|---|
SW-620 (52400 Activities)
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|---|
KM12 (47707 Activities)
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|---|
NCI-H522 (44358 Activities)
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M14 (47487 Activities)
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|---|
NCI-H322M (45589 Activities)
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|---|
RPMI-8226 (44974 Activities)
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|---|
LOX IMVI (44321 Activities)
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|---|
OVCAR-4 (44535 Activities)
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|---|
BT-549 (31254 Activities)
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SK-MEL-2 (46422 Activities)
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A549 (127892 Activities)
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SNB-75 (44215 Activities)
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HCT-15 (51914 Activities)
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HCT-116 (91556 Activities)
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SF-268 (49410 Activities)
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EKVX (44102 Activities)
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PC-3 (62116 Activities)
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MCF7 (126967 Activities)
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SK-OV-3 (52876 Activities)
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T47D (39041 Activities)
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NCI-H460 (60772 Activities)
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CAKI-1 (44928 Activities)
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|---|
UACC-62 (47335 Activities)
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|---|
MDA-MB-435 (38290 Activities)
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|---|
SF-295 (48000 Activities)
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|---|
IGROV-1 (47897 Activities)
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|---|
786-0 (47912 Activities)
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|---|
Hs-578T (29457 Activities)
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|---|
UACC-257 (46019 Activities)
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|---|
CCRF-CEM (65223 Activities)
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|---|
NCI-H226 (44470 Activities)
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|---|
HT-29 (80576 Activities)
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|---|
RXF 393 (41971 Activities)
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|---|
SK-MEL-28 (48833 Activities)
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|---|
COLO 205 (50209 Activities)
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|---|
GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CD40 Tchem CD40-CD40L (39 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GALK1 Tbio Galactokinase (959 Activities)
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|---|
BLVRB Tbio Flavin reductase (40 Activities)
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|---|
Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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|---|
ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ampC Beta-lactamase AmpC (62480 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
pfk 6-phospho-1-fructokinase (7870 Activities)
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|---|
Large T antigen (1457 Activities)
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|---|
Plasmodium falciparum (966862 Activities)
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|---|
Luciferin 4-monooxygenase (66902 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CCT2 T-complex protein 1 subunit beta (5007 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tb08.30K1.730 Putative uncharacterized protein (6616 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NS3 Genome polyprotein (385 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
dengue virus type 2 (2400 Activities)
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|---|
Zika virus (1028 Activities)
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West Nile virus (623 Activities)
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: Yes | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 835.89 | Molecular Weight (Monoisotopic): 835.6551 | AlogP: 6.08 | #Rotatable Bonds: 0 |
| Polar Surface Area: 75.99 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.50 | CX Basic pKa: | CX LogP: 7.60 | CX LogD: 6.23 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.21 | Np Likeness Score: 0.31 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
| 5. PubChem BioAssay data set, |
| 6. PubChem BioAssay data set, |
| 7. PubChem BioAssay data set, |
| 8. Chen J, Song Y, Bojadzic D, Tamayo-Garcia A, Landin AM, Blomberg BB, Buchwald P.. (2017) Small-Molecule Inhibitors of the CD40-CD40L Costimulatory Protein-Protein Interaction., 60 (21): [PMID:29024591] [10.1021/acs.jmedchem.7b01154] |
| 9. (2013) Galactokinase inhibitors, |
| 10. Voss S, Nitsche C.. (2020) Inhibitors of the Zika virus protease NS2B-NS3., 30 (5): [PMID:31980339] [10.1016/j.bmcl.2020.126965] |
| 11. Kim M, Ha JH, Choi J, Kim BR, Gapsys V, Lee KO, Jee JG, Chakrabarti KS, de Groot BL, Griesinger C, Ryu KS, Lee D.. (2022) Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IXβ Reductase B as a Novel Thrombocytopenia Therapeutic Target., 65 (3.0): [PMID:34957824] [10.1021/acs.jmedchem.1c01664] |
| 12. Voss S, Nitsche C.. (2021) Targeting the protease of West Nile virus., 12 (8.0): [PMID:34458734] [10.1039/D1MD00080B] |
Source
Source(3):