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ID: ALA1706454
Max Phase: Preclinical
Molecular Formula: C16H18Cl2N2O5
Molecular Weight: 352.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C1C(Cl)=C(N2CCN(CCO)CC2)C(=O)c2c(O)ccc(O)c21
Standard InChI: InChI=1S/C16H17ClN2O5.ClH/c17-13-14(19-5-3-18(4-6-19)7-8-20)16(24)12-10(22)2-1-9(21)11(12)15(13)23;/h1-2,20-22H,3-8H2;1H
Standard InChI Key: MLAZASGSBVENEK-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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|---|
Keap1/Nrf2 1722 Activities
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|---|
Chromobox protein homolog 1 92434 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Beta-arrestin-1 18 Activities
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|---|
Regulator of G-protein signaling 4 13867 Activities
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|---|
Flap endonuclease 1 12055 Activities
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|---|
DNA polymerase iota 116820 Activities
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|---|
HepG2 196354 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DNA polymerase eta 21678 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DNA polymerase kappa 8653 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mothers against decapentaplegic homolog 3 68039 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HEK293 82097 Activities
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MDA-N 28205 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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HL-60 67320 Activities
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HOP-92 41141 Activities
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|---|
SF-539 44845 Activities
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DU-145 51482 Activities
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SK-MEL-5 47095 Activities
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Malme-3M 44254 Activities
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A498 42825 Activities
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K562 73714 Activities
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MOLT-4 49676 Activities
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OVCAR-3 48710 Activities
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NCI/ADR-RES 33767 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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MDA-MB-231 73002 Activities
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SNB-19 46794 Activities
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SR 39847 Activities
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TK-10 45540 Activities
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SW-620 52400 Activities
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|---|
NCI-H522 44358 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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KM12 47707 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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|---|
OVCAR-4 44535 Activities
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|---|
LOX IMVI 44321 Activities
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BT-549 31254 Activities
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|---|
SK-MEL-2 46422 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-116 91556 Activities
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HCT-15 51914 Activities
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SF-268 49410 Activities
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Polyadenylate-binding protein 1 2615 Activities
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PC-3 62116 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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EKVX 44102 Activities
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MCF7 126967 Activities
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SK-OV-3 52876 Activities
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NCI-H460 60772 Activities
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T47D 39041 Activities
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UACC-62 47335 Activities
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MDA-MB-435 38290 Activities
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CAKI-1 44928 Activities
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IGROV-1 47897 Activities
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SF-295 48000 Activities
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Hs-578T 29457 Activities
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786-0 47912 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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|---|
SK-MEL-28 48833 Activities
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COLO 205 50209 Activities
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|---|
RXF 393 41971 Activities
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|---|
Kelch-like ECH-associated protein 1 1736 Activities
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|---|
Glutaminase kidney isoform, mitochondrial 16997 Activities
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|---|
Geminin 128009 Activities
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|---|
Ataxin-2 54410 Activities
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|---|
Glucagon-like peptide 1 receptor 111429 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Werner syndrome ATP-dependent helicase 8824 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Breast cancer type 1 susceptibility protein 15908 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Glycoprotein hormones alpha chain 29278 Activities
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|---|
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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|---|
Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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|---|
Histone-lysine N-methyltransferase NSD2 803 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rap guanine nucleotide exchange factor 4 11476 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Parathyroid hormone receptor 47172 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serine/threonine-protein kinase PLK1 28605 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Dengue virus type 2 NS3 protein 2214 Activities
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Vero 26788 Activities
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|---|
Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Aberrant vpr protein 14595 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Putative uncharacterized protein 6616 Activities
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Serum albumin 1163 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Glutathione-S-transferase 103 Activities
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Human immunodeficiency virus type 1 Tat protein 1183 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: 352.77 | Molecular Weight (Monoisotopic): 352.0826 | AlogP: 0.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 101.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.35 | CX Basic pKa: 5.08 | CX LogP: 1.39 | CX LogD: 1.34 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -0.03 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):