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Compound Detail

CHEMBL43229

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N#CCCCc1cnc2c3c(cccc13)Nc1ccccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43229
Phase Preclinical
Structure Type MOL
InChI Key QRPJOTCSWYSNTK-UHFFFAOYSA-N
14
Targets
17
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

285.4
MW (Da)
4.81
ALogP
3
HBA
1
HBD
48.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15N3
MW 285.35
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.22

Activity Summary

IC50 17 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.57 6.57 270.0 2
T47D
CHEMBL614361
 IC50 6.51 6.51 310.0 1
MDA-MB-468
CHEMBL614335
 IC50 6.5 6.5 320.0 1
SK-BR-3
CHEMBL613834
 IC50 6.38 6.38 420.0 1
NCI/ADR-RES
CHEMBL613829
 IC50 6.21 6.21 610.0 1
ZR-75-1
CHEMBL614393
 IC50 6.14 6.14 720.0 1
MDA-MB-231
CHEMBL400
 IC50 6.02 6.02 960.0 1
F460pv8/eto
CHEMBL614493
 IC50 5.96 5.96 1090.0 1
NCI-H460
CHEMBL396
 IC50 5.69 5.6233 2060.0 3
NCI-H322M
CHEMBL614803
 IC50 5.64 5.64 2270.0 1
NCI-H358
CHEMBL614135
 IC50 5.62 5.62 2380.0 1
A549
CHEMBL392
 IC50 5.59 5.59 2570.0 1
NCI-H226
CHEMBL614740
 IC50 5.57 5.57 2720.0 1
NCI-H647
CHEMBL614999
 IC50 5.54 5.54 2920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 270.0 nM 6.57 Inhibitory activity against MCF7wt cell line using MTT assay 10780913
MCF7 IC50 = 270.0 nM 6.57 Inhibitory activity against MCF-7 wt cell line using MTT assay (ER+,pgR+,wildtyp... 10780913
T47D IC50 = 310.0 nM 6.51 Inhibitory activity against T47D cell line using MTT assay (ER+,mutant p53) 10780913
MDA-MB-468 IC50 = 320.0 nM 6.5 Inhibitory activity against MDA-468 cell line using MTT assay (ER-, amplified EG... 10780913
SK-BR-3 IC50 = 420.0 nM 6.38 Inhibitory activity against SKBR-3 cell line using MTT assay (ER-amplified erB2,... 10780913
NCI/ADR-RES IC50 = 610.0 nM 6.21 Inhibitory activity against MCF-7/adr cell line using MTT assay 10780913
ZR-75-1 IC50 = 720.0 nM 6.14 Inhibitory activity against ZR-75-1 cell line using MTT assay (ER+,pgr+,mutant p... 10780913
MDA-MB-231 IC50 = 960.0 nM 6.02 Inhibitory activity against MDA-231 cell line using MTT assay (ER-,EGFR+,mutant ... 10780913
F460pv8/eto IC50 = 1090.0 nM 5.96 Inhibitory activity against F460pv8/eto cell line using MTT assay 10780913
NCI-H460 IC50 = 2060.0 nM 5.69 Inhibitory activity against H460pv8 cell line using MTT assay 10780913
NCI-H322M IC50 = 2270.0 nM 5.64 Inhibitory activity against NCI-H322 cell line using MTT assay(mutant p53) 10780913
NCI-H358 IC50 = 2380.0 nM 5.62 Inhibitory activity against NCI-H358 cell line using MTT assay(mutant p53) 10780913
A549 IC50 = 2570.0 nM 5.59 Inhibitory activity against A549 cell line using MTT assay(Wild type p53) 10780913
NCI-H460 IC50 = 2560.0 nM 5.59 Inhibitory activity against NCI-H460 cell line using MTT assay(Wild type p53) 10780913
NCI-H460 IC50 = 2560.0 nM 5.59 Inhibitory activity against NCI-H460 cell line using MTT assay 10780913
NCI-H226 IC50 = 2720.0 nM 5.57 Inhibitory activity against NCI-H226 cell line using MTT assay(mutant p53) 10780913
NCI-H647 IC50 = 2920.0 nM 5.54 Inhibitory activity against NCI-H647 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 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