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Compound Detail

CHEMBL236555

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O=c1cc(-c2ccccc2)[nH]c2ccc3[nH]ccc3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL236555
Phase Preclinical
Structure Type MOL
InChI Key KPEBIZFOKQFEBS-UHFFFAOYSA-N
13
Targets
13
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

260.3
MW (Da)
3.68
ALogP
1
HBA
2
HBD
48.6
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 0.03

Activity Summary

IC50 13 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H295R
CHEMBL612593
 IC50 6.4 6.4 400.0 1
PT-45
CHEMBL612586
 IC50 6.3 6.3 500.0 1
HeLa
CHEMBL399
 IC50 6.16 6.16 700.0 1
ARO
CHEMBL612590
 IC50 6.16 6.16 700.0 1
MCF7
CHEMBL387
 IC50 6.1 6.1 800.0 1
OE19
CHEMBL1075555
 IC50 6.0 6.0 1000.0 1
A549
CHEMBL392
 IC50 6.0 6.0 1000.0 1
OE33
CHEMBL1075556
 IC50 5.7 5.7 2000.0 1
HT-29
CHEMBL384
 IC50 5.7 5.7 2000.0 1
4T1
CHEMBL612589
 IC50 5.7 5.7 2000.0 1
BNL
CHEMBL612576
 IC50 5.52 5.52 3000.0 1
OVCAR-3
CHEMBL614213
 IC50 5.22 5.22 6000.0 1
HepG2
CHEMBL395
 IC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H295R IC50 = 400.0 nM 6.4 Cytotoxicity against human H295R cells by MTT assay 16539377
PT-45 IC50 = 500.0 nM 6.3 Cytotoxicity against human PT45 cells by MTT assay 16539377
HeLa IC50 = 700.0 nM 6.16 Cytotoxicity against human HeLa cells by MTT assay 16539377
ARO IC50 = 700.0 nM 6.16 Cytotoxicity against human Aro cells by MTT assay 16539377
MCF7 IC50 = 800.0 nM 6.1 Cytotoxicity against human MCF7 cells by MTT assay 16539377
A549 IC50 = 1000.0 nM 6.0 Cytotoxicity against human A549 cells by MTT assay 16539377
OE19 IC50 = 1000.0 nM 6.0 Cytotoxicity against human OE19 cells after 72 hrs by MTT assay 17915851
HT-29 IC50 = 2000.0 nM 5.7 Cytotoxicity against human HT29 cells by MTT assay 16539377
4T1 IC50 = 2000.0 nM 5.7 Cytotoxicity against mouse 4T1 cells by MTT assay 16539377
OE33 IC50 = 2000.0 nM 5.7 Cytotoxicity against human OE33 cells after 72 hrs by MTT assay 17915851
BNL IC50 = 3000.0 nM 5.52 Cytotoxicity against mouse BNL cells by MTT assay 16539377
OVCAR-3 IC50 = 6000.0 nM 5.22 Cytotoxicity against human Ovcar3 cells by MTT assay 16539377
HepG2 IC50 = 8000.0 nM 5.1 Cytotoxicity against human HepG2 cells by MTT assay 16539377

Literature References

PubMed DOI Target Context # Activities
16539377 10.1021/jm0510676 Aromatase 3
16539377 10.1021/jm0510676 Tubulin 3
16539377 10.1021/jm0510676 HepG2 2
16539377 10.1021/jm0510676 OVCAR-3 2
16539377 10.1021/jm0510676 BNL 2
16539377 10.1021/jm0510676 HeLa 1
16539377 10.1021/jm0510676 NCI-H295R 1
16539377 10.1021/jm0510676 MCF7 1
16539377 10.1021/jm0510676 ARO 1
16539377 10.1021/jm0510676 A549 1
16539377 10.1021/jm0510676 HT-29 1
16539377 10.1021/jm0510676 PT-45 1
16539377 10.1021/jm0510676 4T1 1
17915851 10.1021/jm070534b OE19 1
17915851 10.1021/jm070534b OE33 1
27823884 10.1016/j.ejmech.2016.10.026 Liver 1

Data from ChEMBL 36 via Core Engine