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Compound Detail

CHEMBL41863

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Clc1ccc2c(c1)-c1cccc3nc4ccccc4c(c13)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL41863
Phase Preclinical
Structure Type MOL
InChI Key OAWVHMBLUJUHOX-UHFFFAOYSA-N
12
Targets
15
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

302.8
MW (Da)
5.77
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.37
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 C19H11ClN2
MW 302.76
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -0.49

Activity Summary

IC50 15 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-468
CHEMBL614335
 IC50 6.51 6.51 310.0 1
SK-BR-3
CHEMBL613834
 IC50 5.99 5.99 1030.0 1
MCF7
CHEMBL387
 IC50 5.78 5.78 1670.0 2
NCI-H460
CHEMBL396
 IC50 5.42 5.4133 3770.0 3
NCI-H647
CHEMBL614999
 IC50 5.28 5.28 5300.0 1
MDA-MB-231
CHEMBL400
 IC50 5.26 5.26 5450.0 1
T47D
CHEMBL614361
 IC50 5.26 5.26 5550.0 1
ZR-75-1
CHEMBL614393
 IC50 5.25 5.25 5590.0 1
NCI-H358
CHEMBL614135
 IC50 5.22 5.22 6030.0 1
NCI/ADR-RES
CHEMBL613829
 IC50 5.2 5.2 6310.0 1
F460pv8/eto
CHEMBL614493
 IC50 5.19 5.19 6470.0 1
A549
CHEMBL392
 IC50 5.15 5.15 7100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-468 IC50 = 310.0 nM 6.51 Inhibitory activity against MDA-468 cell line using MTT assay (ER-, amplified EG... 10780913
SK-BR-3 IC50 = 1030.0 nM 5.99 Inhibitory activity against SKBR-3 cell line using MTT assay (ER-amplified erB2,... 10780913
MCF7 IC50 = 1670.0 nM 5.78 Inhibitory activity against MCF-7 wt cell line using MTT assay (ER+,pgR+,wildtyp... 10780913
MCF7 IC50 = 1670.0 nM 5.78 Inhibitory activity against MCF7wt cell line using MTT assay 10780913
NCI-H460 IC50 = 3770.0 nM 5.42 Inhibitory activity against H460pv8 cell line using MTT assay 10780913
NCI-H460 IC50 = 3900.0 nM 5.41 Inhibitory activity against NCI-H460 cell line using MTT assay(Wild type p53) 10780913
NCI-H460 IC50 = 3900.0 nM 5.41 Inhibitory activity against NCI-H460 cell line using MTT assay 10780913
NCI-H647 IC50 = 5300.0 nM 5.28 Inhibitory activity against NCI-H647 cell line using MTT assay(mutant p53) 10780913
MDA-MB-231 IC50 = 5450.0 nM 5.26 Inhibitory activity against MDA-231 cell line using MTT assay (ER-,EGFR+,mutant ... 10780913
T47D IC50 = 5550.0 nM 5.26 Inhibitory activity against T47D cell line using MTT assay (ER+,mutant p53) 10780913
ZR-75-1 IC50 = 5590.0 nM 5.25 Inhibitory activity against ZR-75-1 cell line using MTT assay (ER+,pgr+,mutant p... 10780913
NCI-H358 IC50 = 6030.0 nM 5.22 Inhibitory activity against NCI-H358 cell line using MTT assay(mutant p53) 10780913
NCI/ADR-RES IC50 = 6310.0 nM 5.2 Inhibitory activity against MCF-7/adr cell line using MTT assay 10780913
F460pv8/eto IC50 = 6470.0 nM 5.19 Inhibitory activity against F460pv8/eto cell line using MTT assay 10780913
A549 IC50 = 7100.0 nM 5.15 Inhibitory activity against A549 cell line using MTT assay(Wild type p53) 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