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Compound Detail

CHEMBL346174

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O=c1cc2oc3ccccc3nc-2c2ncccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL346174
Phase Preclinical
Structure Type MOL
InChI Key DPIPSLZPKJCKGY-UHFFFAOYSA-N
16
Targets
24
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

248.2
MW (Da)
2.84
ALogP
4
HBA
0
HBD
56.0
PSA (Ų)
0.35
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H8N2O2
MW 248.24
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.41

Activity Summary

IC50 24 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.19 5.81 65.0 2
CCRF-CEM
CHEMBL382
 IC50 7.05 6.435 90.0 2
HepG2
CHEMBL395
 IC50 6.96 6.96 110.0 1
HeLa
CHEMBL399
 IC50 6.82 6.195 150.0 2
CCRF-SB
CHEMBL614542
 IC50 6.82 6.32 150.0 2
MT4
CHEMBL388
 IC50 6.75 6.455 180.0 2
SK-MEL-28
CHEMBL614919
 IC50 6.4 6.4 400.0 1
G-361
CHEMBL614036
 IC50 6.35 6.325 450.0 2
HT-29
CHEMBL384
 IC50 6.3 5.36 500.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.3 6.3 500.0 1
ACHN
CHEMBL614519
 IC50 6.22 5.43 600.0 2
5637
CHEMBL612565
 IC50 6.05 6.05 900.0 1
HEp-2
CHEMBL614735
 IC50 5.92 5.92 1200.0 1
MOLT-4
CHEMBL614177
 IC50 5.7 5.7 2000.0 1
Raji
CHEMBL614628
 IC50 5.42 5.42 3800.0 1
C8166
CHEMBL614533
 IC50 5.33 5.33 4700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 65.0 nM 7.19 Antitumor activity against human breast adenocarcinoma MCF-7 cells. 12431049
CCRF-CEM IC50 = 90.0 nM 7.05 Antiproliferative activity against human CCRF-CEM cells assessed as cell viabili... 31869654
HepG2 IC50 = 110.0 nM 6.96 Antitumor activity against human hepatocellular carcinoma HepG-2 cells. 12431049
CCRF-SB IC50 = 150.0 nM 6.82 Antiproliferative activity against human CCRF-SB cells assessed as cell viabilit... 31869654
HeLa IC50 = 150.0 nM 6.82 Antiproliferative activity against human HeLa cells assessed as cell viability m... 31869654
MT4 IC50 = 180.0 nM 6.75 Antiproliferative activity against human MT-4 cells assessed as cell viability m... 31869654
SK-MEL-28 IC50 = 400.0 nM 6.4 Antiproliferative activity against human SKMEL-28 cells assessed as cell viabili... 31869654
G-361 IC50 = 450.0 nM 6.35 Antiproliferative activity against human G-361 cells assessed as cell viability ... 31869654
NON-PROTEIN TARGET IC50 = 500.0 nM 6.3 Antitumor activity against human splenic B-lymphoblastoid Wil-NS cells. 12431049
G-361 IC50 = 500.0 nM 6.3 Antitumor activity against human skin melanoma G361 cells. 12431049
HT-29 IC50 = 500.0 nM 6.3 Antitumor activity against human colon adenocarcinoma HT-29 cells. 12431049
ACHN IC50 = 600.0 nM 6.22 Antitumor activity against human renal adenocarcinoma ACHN cells. 12431049
MT4 IC50 = 700.0 nM 6.16 Antitumor activity against CD4+ human acute T-lymphoblastic MT-4 leukemia cells. 12431049
5637 IC50 = 900.0 nM 6.05 Antitumor activity against human bladder carcinoma 5637 cells. 12431049
HEp-2 IC50 = 1200.0 nM 5.92 Antitumor activity against Hep-2 larynx carcinoma cells. 12431049
CCRF-SB IC50 = 1500.0 nM 5.82 Antitumor activity against human acute B-lymphoblastic CCRF-SB leukemia cells. 12431049
CCRF-CEM IC50 = 1500.0 nM 5.82 Antitumor activity against human acute T-lymphoblastic CCRF-CEM leukemia cells. 12431049
MOLT-4 IC50 = 2000.0 nM 5.7 Antitumor activity against human acute T-lymphoblastic MOLT-4 leukemia cells. 12431049
HeLa IC50 = 2700.0 nM 5.57 Antitumor activity against HeLa cervical carcinoma cells. 12431049
Raji IC50 = 3800.0 nM 5.42 Antitumor activity against human Burkitt lymphoma Raji cells. 12431049

Literature References

PubMed DOI Target Context # Activities
12431049 10.1021/jm020918w ACHN 1
31869654 10.1016/j.ejmech.2019.111960 G-361 1
31869654 10.1016/j.ejmech.2019.111960 MCF7 1
31869654 10.1016/j.ejmech.2019.111960 HT-29 1
31869654 10.1016/j.ejmech.2019.111960 MT4 1
31869654 10.1016/j.ejmech.2019.111960 CCRF-SB 1
31869654 10.1016/j.ejmech.2019.111960 CCRF-CEM 1
12431049 10.1021/jm020918w HEp-2 1
12431049 10.1021/jm020918w HeLa 1
12431049 10.1021/jm020918w HT-29 1
12431049 10.1021/jm020918w 5637 1
12431049 10.1021/jm020918w NON-PROTEIN TARGET 1
12431049 10.1021/jm020918w HepG2 1
12431049 10.1021/jm020918w MCF7 1
12431049 10.1021/jm020918w G-361 1
12431049 10.1021/jm020918w CCRF-CEM 1
12431049 10.1021/jm020918w CCRF-SB 1
12431049 10.1021/jm020918w MT4 1
12431049 10.1021/jm020918w C8166 1
12431049 10.1021/jm020918w MOLT-4 1

Data from ChEMBL 36 via Core Engine