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Compound Detail

CHEMBL168693

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CCOC(=O)C1=CC2C(=O)c3cccnc3C(=O)C2C(c2ccc(OC)cc2)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL168693
Phase Preclinical
Structure Type MOL
InChI Key CTPOLKCZOFPIBR-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
2.65
ALogP
7
HBA
0
HBD
94.9
PSA (Ų)
0.75
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 C22H18N2O5
MW 390.40
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.05

Activity Summary

IC50 10 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.05 6.05 900.0 1
CCRF-SB
CHEMBL614542
 IC50 6.05 6.05 900.0 1
MT4
CHEMBL388
 IC50 6.0 6.0 1000.0 1
SK-MEL-28
CHEMBL614919
 IC50 6.0 6.0 1000.0 1
SK-MES-1
CHEMBL614923
 IC50 5.92 5.92 1200.0 1
CCRF-CEM
CHEMBL382
 IC50 5.82 5.82 1500.0 1
DU-145
CHEMBL613508
 IC50 5.82 5.82 1500.0 1
CRL-7065 cell line
CHEMBL614151
 IC50 5.82 5.82 1500.0 1
HepG2
CHEMBL395
 IC50 5.7 5.7 2000.0 1
WIL2-NS
CHEMBL612810
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-SB IC50 = 900.0 nM 6.05 Concentration required to reduce proliferation of human acute B-lymphoblastic (C... 14761187
MCF7 IC50 = 900.0 nM 6.05 Concentration required to reduce proliferation of human breast adenocarcinoma (M... 14761187
MT4 IC50 = 1000.0 nM 6.0 Concentration required to reduce proliferation of CD4+ human acute T-lymphoblast... 14761187
SK-MEL-28 IC50 = 1000.0 nM 6.0 Concentration required to reduce proliferation of human breast adenocarcinoma (S... 14761187
SK-MES-1 IC50 = 1200.0 nM 5.92 Concentration required to reduce proliferation of human lung squamous carcinoma ... 14761187
CCRF-CEM IC50 = 1500.0 nM 5.82 Concentration required to reduce proliferation of CD4+ human acuteT-lymphoblasti... 14761187
DU-145 IC50 = 1500.0 nM 5.82 Concentration required to reduce proliferation of human prostate carcinoma (DU-1... 14761187
CRL-7065 cell line IC50 = 1500.0 nM 5.82 Concentration required to reduce proliferation of human foreskin fibroblasts (CR... 14761187
HepG2 IC50 = 2000.0 nM 5.7 Concentration required to reduce proliferation of human hepatocellular carcinoma... 14761187
WIL2-NS IC50 = 2100.0 nM 5.68 Concentration required to reduce proliferation of human splenic B-lymphoblastoid... 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