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Compound Detail

CHEMBL41174

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c1ccc2c(c1)Nc1cccc3ccnc-2c13
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL41174
Phase Preclinical
Structure Type MOL
InChI Key VWYDYUAGAGIHAK-UHFFFAOYSA-N
13
Targets
15
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

218.3
MW (Da)
3.96
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H10N2
MW 218.26
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -0.14

Activity Summary

IC50 15 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-BR-3
CHEMBL613834
 IC50 6.24 6.24 580.0 1
MCF7
CHEMBL387
 IC50 6.08 6.08 830.0 1
F460pv8/eto
CHEMBL614493
 IC50 5.97 5.97 1070.0 1
NCI-H460
CHEMBL396
 IC50 5.96 5.78 1100.0 3
MDA-MB-468
CHEMBL614335
 IC50 5.86 5.86 1370.0 1
NCI-H358
CHEMBL614135
 IC50 5.85 5.85 1420.0 1
ZR-75-1
CHEMBL614393
 IC50 5.81 5.81 1550.0 1
MDA-MB-231
CHEMBL400
 IC50 5.76 5.76 1730.0 1
NCI-H322M
CHEMBL614803
 IC50 5.73 5.73 1860.0 1
T47D
CHEMBL614361
 IC50 5.68 5.68 2100.0 1
A549
CHEMBL392
 IC50 5.67 5.67 2140.0 1
NCI-H647
CHEMBL614999
 IC50 5.66 5.66 2200.0 1
NCI-H226
CHEMBL614740
 IC50 5.63 5.63 2340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-BR-3 IC50 = 580.0 nM 6.24 Inhibitory activity against SKBR-3 cell line using MTT assay (ER-amplified erB2,... 10780913
MCF7 IC50 = 830.0 nM 6.08 Inhibitory activity against MCF-7 wt cell line using MTT assay (ER+,pgR+,wildtyp... 10780913
F460pv8/eto IC50 = 1070.0 nM 5.97 Inhibitory activity against F460pv8/eto cell line using MTT assay 10780913
NCI-H460 IC50 = 1100.0 nM 5.96 Inhibitory activity against H460pv8 cell line using MTT assay 10780913
MDA-MB-468 IC50 = 1370.0 nM 5.86 Inhibitory activity against MDA-468 cell line using MTT assay (ER-, amplified EG... 10780913
NCI-H358 IC50 = 1420.0 nM 5.85 Inhibitory activity against NCI-H358 cell line using MTT assay(mutant p53) 10780913
ZR-75-1 IC50 = 1550.0 nM 5.81 Inhibitory activity against ZR-75-1 cell line using MTT assay (ER+,pgr+,mutant p... 10780913
MDA-MB-231 IC50 = 1730.0 nM 5.76 Inhibitory activity against MDA-231 cell line using MTT assay (ER-,EGFR+,mutant ... 10780913
NCI-H322M IC50 = 1860.0 nM 5.73 Inhibitory activity against NCI-H322 cell line using MTT assay(mutant p53) 10780913
NCI-H460 IC50 = 2060.0 nM 5.69 Inhibitory activity against NCI-H460 cell line using MTT assay(Wild type p53) 10780913
NCI-H460 IC50 = 2060.0 nM 5.69 Inhibitory activity against NCI-H460 cell line using MTT assay 10780913
T47D IC50 = 2100.0 nM 5.68 Inhibitory activity against T47D cell line using MTT assay (ER+,mutant p53) 10780913
A549 IC50 = 2140.0 nM 5.67 Inhibitory activity against A549 cell line using MTT assay(Wild type p53) 10780913
NCI-H647 IC50 = 2200.0 nM 5.66 Inhibitory activity against NCI-H647 cell line using MTT assay(mutant p53) 10780913
NCI-H226 IC50 = 2340.0 nM 5.63 Inhibitory activity against NCI-H226 cell line using MTT assay(mutant p53) 10780913

Literature References

PubMed DOI Target Context # Activities
10780913 10.1021/jm9909490 NCI-H460 3
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 MCF7 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

Data from ChEMBL 36 via Core Engine