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Compound Detail

CHEMBL236350

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CCn1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL236350
Phase Preclinical
Structure Type MOL
InChI Key FTDXLTYIXHTYMX-UHFFFAOYSA-N
12
Targets
14
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
4.17
ALogP
2
HBA
1
HBD
37.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N2O
MW 288.35
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -0.60

Activity Summary

IC50 14 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 8.0 8.0 10.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.52 7.52 30.0 3
A549
CHEMBL392
 IC50 7.52 7.52 30.0 1
PT-45
CHEMBL612586
 IC50 7.52 7.52 30.0 1
ARO
CHEMBL612590
 IC50 7.52 7.52 30.0 1
MCF7
CHEMBL387
 IC50 7.4 7.4 40.0 1
OVCAR-3
CHEMBL614213
 IC50 7.4 7.4 40.0 1
HepG2
CHEMBL395
 IC50 7.3 7.3 50.0 1
OE19
CHEMBL1075555
 IC50 7.1 7.1 80.0 1
OE33
CHEMBL1075556
 IC50 6.7 6.7 200.0 1
HT-29
CHEMBL384
 IC50 6.7 6.7 200.0 1
Tubulin
CHEMBL2094134
 IC50 6.24 6.24 570.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2883 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 10.0 nM 8.0 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 17915851
NON-PROTEIN TARGET IC50 = 30.0 nM 7.52 Cytotoxicity against human H295R cells after 72 hrs by MTT assay 17915851
ARO IC50 = 30.0 nM 7.52 Cytotoxicity against human Aro cells after 72 hrs by MTT assay 17915851
A549 IC50 = 30.0 nM 7.52 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 17915851
PT-45 IC50 = 30.0 nM 7.52 Cytotoxicity against human PT45 cells after 72 hrs by MTT assay 17915851
NON-PROTEIN TARGET IC50 = 30.0 nM 7.52 Cytotoxicity againat taxol-resistant human A549T12 cells after 72 hrs by MTT ass... 17915851
NON-PROTEIN TARGET IC50 = 30.0 nM 7.52 Cytotoxicity againat taxol-resistant human A549T24 cells after 72 hrs by MTT ass... 17915851
OVCAR-3 IC50 = 40.0 nM 7.4 Cytotoxicity against human Ovcar3 cells after 72 hrs by MTT assay 17915851
MCF7 IC50 = 40.0 nM 7.4 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 17915851
HepG2 IC50 = 50.0 nM 7.3 Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay 17915851
OE19 IC50 = 80.0 nM 7.1 Cytotoxicity against human OE19 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
OE33 IC50 = 200.0 nM 6.7 Cytotoxicity against human OE33 cells after 72 hrs by MTT assay 17915851
Tubulin IC50 = 570.0 nM 6.24 Inhibition of bovine brain tubulin polymerization preincubated for 15 mins follo... 31195171

Literature References

PubMed DOI Target Context # Activities
17915851 10.1021/jm070534b A549 11
31195171 10.1016/j.ejmech.2019.05.092 ADMET 11
31195171 10.1016/j.ejmech.2019.05.092 Unchecked 8
17915851 10.1021/jm070534b NON-PROTEIN TARGET 3
26418966 10.1021/acs.jmedchem.5b00805 NON-PROTEIN TARGET 3
31195171 10.1016/j.ejmech.2019.05.092 PBL 2
31195171 10.1016/j.ejmech.2019.05.092 Tubulin 2
17915851 10.1021/jm070534b OE33 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 K562 1
26418966 10.1021/acs.jmedchem.5b00805 HL-60 1
26418966 10.1021/acs.jmedchem.5b00805 CCRF-CEM 1
17915851 10.1021/jm070534b HeLa 1
31195171 10.1016/j.ejmech.2019.05.092 No relevant target 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

Data from ChEMBL 36 via Core Engine