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ID: ALA1344422
Max Phase: Preclinical
Molecular Formula: C17H12N2O2
Molecular Weight: 276.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(O)n2)cc1
Standard InChI: InChI=1S/C17H12N2O2/c1-11-4-6-12(7-5-11)15-9-13(16-3-2-8-21-16)14(10-18)17(20)19-15/h2-9H,1H3,(H,19,20)
Standard InChI Key: DZDATXSRPCXDQF-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 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 |
|---|
BCL2L1 Tchem Apoptosis regulator Bcl-X (2604 Activities)
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|---|
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GLA Tclin Alpha-galactosidase A (5444 Activities)
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|---|
BLM Tchem Bloom syndrome protein (4248 Activities)
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|---|
POLB Tchem DNA polymerase beta (23632 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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|---|
BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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|---|
RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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|---|
FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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|---|
POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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SN12C (47755 Activities)
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ACHN (49357 Activities)
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NCI-H23 (49055 Activities)
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|---|
UO-31 (46270 Activities)
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|---|
HOP-92 (41141 Activities)
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|---|
HL-60 (67320 Activities)
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|---|
SF-539 (44845 Activities)
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|---|
SK-MEL-5 (47095 Activities)
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Malme-3M (44254 Activities)
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K562 (73714 Activities)
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A498 (42825 Activities)
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OVCAR-3 (48710 Activities)
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MOLT-4 (49676 Activities)
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HOP-62 (47048 Activities)
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U-251 (51189 Activities)
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OVCAR-8 (47708 Activities)
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OVCAR-5 (45555 Activities)
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DMS-273 (14108 Activities)
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SNB-19 (46794 Activities)
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TK-10 (45540 Activities)
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M19-MEL (15326 Activities)
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SW-620 (52400 Activities)
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NCI-H522 (44358 Activities)
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KM12 (47707 Activities)
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M14 (47487 Activities)
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RPMI-8226 (44974 Activities)
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OVCAR-4 (44535 Activities)
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LOX IMVI (44321 Activities)
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KM-20L2 (14967 Activities)
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HCC 2998 (41480 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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SK-OV-3 (52876 Activities)
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LXFL 529 (14112 Activities)
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DMS-114 (15429 Activities)
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NCI-H460 (60772 Activities)
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UACC-62 (47335 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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|---|
RXF 631 (11415 Activities)
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UACC-257 (46019 Activities)
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|---|
SNB-78 (14240 Activities)
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|---|
DLD-1 (17511 Activities)
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|---|
CCRF-CEM (65223 Activities)
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HT-29 (80576 Activities)
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NCI-H226 (44470 Activities)
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SK-MEL-28 (48833 Activities)
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RXF 393 (41971 Activities)
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COLO 205 (50209 Activities)
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|---|
HOP-18 (11577 Activities)
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ACP1 Tchem Low molecular weight phosphotyrosine protein phosphatase (1161 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
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|---|
ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
mex-5 Zinc finger protein mex-5 (1676 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rorc Nuclear receptor ROR-gamma (89407 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
pos-1 Cytoplasmic zinc-finger protein (1690 Activities)
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Large T antigen (1457 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | 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: 276.30 | Molecular Weight (Monoisotopic): 276.0899 | AlogP: 3.89 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.60 | CX Basic pKa: | CX LogP: 4.16 | CX LogD: 4.15 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -1.41 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):