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Compound Detail

CHEMBL41526

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c1ccc2c(c1)Nc1c3ccccc3nc3cccc-2c13
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL41526
Phase Preclinical
Structure Type MOL
InChI Key RMRACQZLZKPDJI-UHFFFAOYSA-N
14
Targets
17
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
5.11
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.39
QED
1
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12N2
MW 268.32
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -0.08

Activity Summary

IC50 17 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-468
CHEMBL614335
 IC50 7.05 7.05 90.0 1
SK-BR-3
CHEMBL613834
 IC50 6.82 6.82 150.0 1
MCF7
CHEMBL387
 IC50 6.57 6.57 270.0 2
NCI-H460
CHEMBL396
 IC50 6.5 6.3533 320.0 3
F460pv8/eto
CHEMBL614493
 IC50 6.47 6.47 340.0 1
NCI-H358
CHEMBL614135
 IC50 6.34 6.34 460.0 1
A549
CHEMBL392
 IC50 6.31 6.31 490.0 1
NCI-H322M
CHEMBL614803
 IC50 6.31 6.31 490.0 1
MDA-MB-231
CHEMBL400
 IC50 6.27 6.27 540.0 1
NCI-H647
CHEMBL614999
 IC50 6.27 6.27 540.0 1
NCI/ADR-RES
CHEMBL613829
 IC50 6.2 6.2 630.0 1
T47D
CHEMBL614361
 IC50 6.16 6.16 690.0 1
NCI-H226
CHEMBL614740
 IC50 6.12 6.12 750.0 1
ZR-75-1
CHEMBL614393
 IC50 6.07 6.07 850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-468 IC50 = 90.0 nM 7.05 Inhibitory activity against MDA-468 cell line using MTT assay (ER-, amplified EG... 10780913
SK-BR-3 IC50 = 150.0 nM 6.82 Inhibitory activity against SKBR-3 cell line using MTT assay (ER-amplified erB2,... 10780913
MCF7 IC50 = 270.0 nM 6.57 Inhibitory activity against MCF-7 wt cell line using MTT assay (ER+,pgR+,wildtyp... 10780913
MCF7 IC50 = 270.0 nM 6.57 Inhibitory activity against MCF7wt cell line using MTT assay 10780913
NCI-H460 IC50 = 320.0 nM 6.5 Inhibitory activity against H460pv8 cell line using MTT assay 10780913
F460pv8/eto IC50 = 340.0 nM 6.47 Inhibitory activity against F460pv8/eto cell line using MTT assay 10780913
NCI-H358 IC50 = 460.0 nM 6.34 Inhibitory activity against NCI-H358 cell line using MTT assay(mutant p53) 10780913
NCI-H322M IC50 = 490.0 nM 6.31 Inhibitory activity against NCI-H322 cell line using MTT assay(mutant p53) 10780913
A549 IC50 = 490.0 nM 6.31 Inhibitory activity against A549 cell line using MTT assay(Wild type p53) 10780913
NCI-H460 IC50 = 520.0 nM 6.28 Inhibitory activity against NCI-H460 cell line using MTT assay(Wild type p53) 10780913
NCI-H460 IC50 = 520.0 nM 6.28 Inhibitory activity against NCI-H460 cell line using MTT assay 10780913
NCI-H647 IC50 = 540.0 nM 6.27 Inhibitory activity against NCI-H647 cell line using MTT assay(mutant p53) 10780913
MDA-MB-231 IC50 = 540.0 nM 6.27 Inhibitory activity against MDA-231 cell line using MTT assay (ER-,EGFR+,mutant ... 10780913
NCI/ADR-RES IC50 = 630.0 nM 6.2 Inhibitory activity against MCF-7/adr cell line using MTT assay 10780913
T47D IC50 = 690.0 nM 6.16 Inhibitory activity against T47D cell line using MTT assay (ER+,mutant p53) 10780913
NCI-H226 IC50 = 750.0 nM 6.12 Inhibitory activity against NCI-H226 cell line using MTT assay(mutant p53) 10780913
ZR-75-1 IC50 = 850.0 nM 6.07 Inhibitory activity against ZR-75-1 cell line using MTT assay (ER+,pgr+,mutant p... 10780913

Literature References

PubMed DOI Target Context # Activities
10780913 10.1021/jm9909490 NCI-H460 3
10780913 10.1021/jm9909490 MCF7 2
10780913 10.1021/jm9909490 NCI-H647 1
10780913 10.1021/jm9909490 A549 1
10780913 10.1021/jm9909490 NCI-H226 1
10780913 10.1021/jm9909490 NCI-H358 1
10780913 10.1021/jm9909490 NCI-H322M 1
10780913 10.1021/jm9909490 SK-BR-3 1
10780913 10.1021/jm9909490 MDA-MB-231 1
10780913 10.1021/jm9909490 T47D 1
10780913 10.1021/jm9909490 ZR-75-1 1
10780913 10.1021/jm9909490 MDA-MB-468 1
10780913 10.1021/jm9909490 F460pv8/eto 1
10780913 10.1021/jm9909490 NCI/ADR-RES 1

Data from ChEMBL 36 via Core Engine