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Compound Detail

CHEMBL192687

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Oc1cc(-c2ccccc2)nc2c1ccc1[nH]ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL192687
Phase Preclinical
Structure Type MOL
InChI Key UNOZBASOWIOTMS-UHFFFAOYSA-N
8
Targets
15
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

260.3
MW (Da)
4.09
ALogP
2
HBA
2
HBD
48.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12N2O
MW 260.30
Aromatic Rings 4
Heavy Atoms 20
NP-Likeness -0.31

Activity Summary

IC50 15 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HUVEC
CHEMBL613979
 IC50 7.37 7.37 43.0 1
OVCAR-3
CHEMBL614213
 IC50 5.7 5.7 2000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.52 5.0775 3000.0 8
MCF7
CHEMBL387
 IC50 5.4 5.4 4000.0 1
HepG2
CHEMBL395
 IC50 5.4 5.4 4000.0 1
IGROV-1
CHEMBL613984
 IC50 5.3 5.3 5000.0 1
HT-29
CHEMBL384
 IC50 4.22 4.22 60000.0 1
A 172
CHEMBL614512
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC IC50 = 43.0 nM 7.37 Growth inhibition of HUVEC cells after 20 hrs by MTT assay 21145750
OVCAR-3 IC50 = 2000.0 nM 5.7 Cytotoxic activity against human tumor Ovcar-3 cell line 15857148
NON-PROTEIN TARGET IC50 = 3000.0 nM 5.52 Cytotoxic activity against human tumor SW 13 cell line 15857148
MCF7 IC50 = 4000.0 nM 5.4 Cytotoxic activity against human tumor MCF-7 cell line 15857148
NON-PROTEIN TARGET IC50 = 4000.0 nM 5.4 Cytotoxic activity against human tumor Mia Paca 2 cell line 15857148
NON-PROTEIN TARGET IC50 = 4000.0 nM 5.4 Cytotoxic activity against human tumor Hep 3B cell line 15857148
HepG2 IC50 = 4000.0 nM 5.4 Cytotoxic activity against human tumor Hep G2 cell line 15857148
IGROV-1 IC50 = 5000.0 nM 5.3 Cytotoxic activity against human tumor Igrov-1 cell line 15857148
NON-PROTEIN TARGET IC50 = 8000.0 nM 5.1 Cytotoxic activity against human tumor Aro cell line 15857148
NON-PROTEIN TARGET IC50 = 8000.0 nM 5.1 Cytotoxic activity against human tumor NCI-H295 cell line 15857148
NON-PROTEIN TARGET IC50 = 8000.0 nM 5.1 Cytotoxic activity against human tumor PLC/PRF/5 cell line 15857148
NON-PROTEIN TARGET IC50 = 10000.0 nM 5.0 Cytotoxic activity against human tumor C8305 cell line 15857148
HT-29 IC50 = 60000.0 nM 4.22 Cytotoxic activity against human tumor HT-29 cell line 15857148
A 172 IC50 = 100000.0 nM 4.0 Cytotoxic activity against human tumor A-172 cell line 15857148
NON-PROTEIN TARGET IC50 = 100000.0 nM 4.0 Cytotoxic activity against human tumor PT45 cell line 15857148

Literature References

PubMed DOI Target Context # Activities
15857148 10.1021/jm049387x NON-PROTEIN TARGET 8
21145750 10.1016/j.bmc.2010.11.010 HUVEC 6
15857148 10.1021/jm049387x OVCAR-3 1
15857148 10.1021/jm049387x IGROV-1 1
15857148 10.1021/jm049387x MCF7 1
15857148 10.1021/jm049387x A 172 1
15857148 10.1021/jm049387x HT-29 1
15857148 10.1021/jm049387x HepG2 1
21145750 10.1016/j.bmc.2010.11.010 Mus musculus 1

Data from ChEMBL 36 via Core Engine