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Compound Detail

CHEMBL440012

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CCOC(=O)C1=CC2C(=O)c3cccnc3C(=O)C2C(c2ccc([N+](=O)[O-])cc2)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440012
Phase Preclinical
Structure Type MOL
InChI Key WNVDHEHSSQPTQA-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
2.55
ALogP
8
HBA
0
HBD
128.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15N3O6
MW 405.37
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.37

Activity Summary

IC50 9 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 IC50 8.0 8.0 10.0 1
CCRF-SB
CHEMBL614542
 IC50 7.82 7.82 15.0 1
WIL2-NS
CHEMBL612810
 IC50 7.52 7.52 30.0 1
SK-MES-1
CHEMBL614923
 IC50 7.1 7.1 80.0 1
DU-145
CHEMBL613508
 IC50 7.0 7.0 100.0 1
MCF7
CHEMBL387
 IC50 6.7 6.7 200.0 1
SK-MEL-28
CHEMBL614919
 IC50 6.7 6.7 200.0 1
CCRF-CEM
CHEMBL382
 IC50 6.64 6.64 230.0 1
HepG2
CHEMBL395
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 IC50 = 10.0 nM 8.0 Concentration required to reduce proliferation of CD4+ human acute T-lymphoblast... 14761187
CCRF-SB IC50 = 15.0 nM 7.82 Concentration required to reduce proliferation of human acute B-lymphoblastic (C... 14761187
WIL2-NS IC50 = 30.0 nM 7.52 Concentration required to reduce proliferation of human splenic B-lymphoblastoid... 14761187
SK-MES-1 IC50 = 80.0 nM 7.1 Concentration required to reduce proliferation of human lung squamous carcinoma ... 14761187
DU-145 IC50 = 100.0 nM 7.0 Concentration required to reduce proliferation of human prostate carcinoma (DU-1... 14761187
SK-MEL-28 IC50 = 200.0 nM 6.7 Concentration required to reduce proliferation of human breast adenocarcinoma (S... 14761187
MCF7 IC50 = 200.0 nM 6.7 Concentration required to reduce proliferation of human breast adenocarcinoma (M... 14761187
CCRF-CEM IC50 = 230.0 nM 6.64 Concentration required to reduce proliferation of CD4+ human acuteT-lymphoblasti... 14761187
HepG2 IC50 = 500.0 nM 6.3 Concentration required to reduce proliferation of human hepatocellular carcinoma... 14761187

Literature References

PubMed DOI Target Context # Activities
14761187 10.1021/jm030918b WIL2-NS 1
14761187 10.1021/jm030918b CCRF-CEM 1
14761187 10.1021/jm030918b CCRF-SB 1
14761187 10.1021/jm030918b MT4 1
14761187 10.1021/jm030918b SK-MEL-28 1
14761187 10.1021/jm030918b MCF7 1
14761187 10.1021/jm030918b SK-MES-1 1
14761187 10.1021/jm030918b HepG2 1
14761187 10.1021/jm030918b DU-145 1
14761187 10.1021/jm030918b CRL-7065 cell line 1

Data from ChEMBL 36 via Core Engine