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Compound Detail

CHEMBL392818

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CCCn1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL392818
Phase Preclinical
Structure Type MOL
InChI Key CGRNFPWJMANHOE-UHFFFAOYSA-N
11
Targets
13
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
4.56
ALogP
2
HBA
1
HBD
37.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N2O
MW 302.38
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.69

Activity Summary

IC50 13 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.7 7.5 20.0 3
OVCAR-3
CHEMBL614213
 IC50 7.7 7.7 20.0 1
HeLa
CHEMBL399
 IC50 7.52 7.52 30.0 1
HepG2
CHEMBL395
 IC50 7.4 7.4 40.0 1
OE19
CHEMBL1075555
 IC50 7.3 7.3 50.0 1
A549
CHEMBL392
 IC50 7.3 7.3 50.0 1
PT-45
CHEMBL612586
 IC50 7.3 7.3 50.0 1
ARO
CHEMBL612590
 IC50 7.3 7.3 50.0 1
MCF7
CHEMBL387
 IC50 7.16 7.16 70.0 1
OE33
CHEMBL1075556
 IC50 7.0 7.0 100.0 1
HT-29
CHEMBL384
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 20.0 nM 7.7 Cytotoxicity against human H295R cells after 72 hrs by MTT assay 17915851
OVCAR-3 IC50 = 20.0 nM 7.7 Cytotoxicity against human Ovcar3 cells after 72 hrs by MTT assay 17915851
HeLa IC50 = 30.0 nM 7.52 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 17915851
HepG2 IC50 = 40.0 nM 7.4 Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay 17915851
NON-PROTEIN TARGET IC50 = 40.0 nM 7.4 Cytotoxicity againat taxol-resistant human A549T12 cells after 72 hrs by MTT ass... 17915851
NON-PROTEIN TARGET IC50 = 40.0 nM 7.4 Cytotoxicity againat taxol-resistant human A549T24 cells after 72 hrs by MTT ass... 17915851
ARO IC50 = 50.0 nM 7.3 Cytotoxicity against human Aro cells after 72 hrs by MTT assay 17915851
A549 IC50 = 50.0 nM 7.3 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 17915851
PT-45 IC50 = 50.0 nM 7.3 Cytotoxicity against human PT45 cells after 72 hrs by MTT assay 17915851
OE19 IC50 = 50.0 nM 7.3 Cytotoxicity against human OE19 cells after 72 hrs by MTT assay 17915851
MCF7 IC50 = 70.0 nM 7.16 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 17915851
OE33 IC50 = 100.0 nM 7.0 Cytotoxicity against human OE33 cells after 72 hrs by MTT assay 17915851
HT-29 IC50 = 200.0 nM 6.7 Cytotoxicity against human HT29 cells after 72 hrs by MTT assay 17915851

Literature References

PubMed DOI Target Context # Activities
17915851 10.1021/jm070534b A549 11
17915851 10.1021/jm070534b NON-PROTEIN TARGET 3
26418966 10.1021/acs.jmedchem.5b00805 NON-PROTEIN TARGET 3
17915851 10.1021/jm070534b OE19 1
26418966 10.1021/acs.jmedchem.5b00805 THP-1 1
26418966 10.1021/acs.jmedchem.5b00805 MV4-11 1
26418966 10.1021/acs.jmedchem.5b00805 Jurkat 1
26418966 10.1021/acs.jmedchem.5b00805 K562 1
26418966 10.1021/acs.jmedchem.5b00805 HL-60 1
26418966 10.1021/acs.jmedchem.5b00805 CCRF-CEM 1
17915851 10.1021/jm070534b OE33 1
17915851 10.1021/jm070534b HeLa 1
17915851 10.1021/jm070534b PT-45 1
17915851 10.1021/jm070534b HT-29 1
17915851 10.1021/jm070534b ARO 1
17915851 10.1021/jm070534b MCF7 1
17915851 10.1021/jm070534b OVCAR-3 1
17915851 10.1021/jm070534b HepG2 1

Data from ChEMBL 36 via Core Engine