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Compound Detail

CHEMBL291263

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N#CCCCc1cc2cccc3c2c(n1)-c1ccccc1N3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL291263
Phase Preclinical
Structure Type MOL
InChI Key LOCHVBCNEYIFIJ-UHFFFAOYSA-N
12
Targets
14
Activities
1
Assay Types
0
PK Parameters
12
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 -0.32

Activity Summary

IC50 14 meas. best 5.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 5.99 5.9567 1020.0 3
NCI-H226
CHEMBL614740
 IC50 5.92 5.92 1210.0 1
A549
CHEMBL392
 IC50 5.88 5.88 1330.0 1
NCI-H322M
CHEMBL614803
 IC50 5.82 5.82 1530.0 1
NCI-H647
CHEMBL614999
 IC50 5.78 5.78 1680.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.73 5.73 1870.0 1
NCI-H358
CHEMBL614135
 IC50 5.7 5.7 2010.0 1
MDA-MB-231
CHEMBL400
 IC50 5.69 5.69 2050.0 1
ZR-75-1
CHEMBL614393
 IC50 5.57 5.57 2700.0 1
SK-BR-3
CHEMBL613834
 IC50 5.46 5.46 3450.0 1
T47D
CHEMBL614361
 IC50 5.45 5.45 3590.0 1
MCF7
CHEMBL387
 IC50 5.42 5.42 3790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 1020.0 nM 5.99 Inhibitory activity against H460pv8 cell line using MTT assay 10780913
NCI-H460 IC50 = 1120.0 nM 5.95 Inhibitory activity against NCI-H460 cell line using MTT assay 10780913
NCI-H460 IC50 = 1170.0 nM 5.93 Inhibitory activity against NCI-H460 cell line using MTT assay(Wild type p53) 10780913
NCI-H226 IC50 = 1210.0 nM 5.92 Inhibitory activity against NCI-H226 cell line using MTT assay(mutant p53) 10780913
A549 IC50 = 1330.0 nM 5.88 Inhibitory activity against A549 cell line using MTT assay(Wild type p53) 10780913
NCI-H322M IC50 = 1530.0 nM 5.82 Inhibitory activity against NCI-H322 cell line using MTT assay(mutant p53) 10780913
NCI-H647 IC50 = 1680.0 nM 5.78 Inhibitory activity against NCI-H647 cell line using MTT assay(mutant p53) 10780913
MDA-MB-468 IC50 = 1870.0 nM 5.73 Inhibitory activity against MDA-468 cell line using MTT assay (ER-, amplified EG... 10780913
NCI-H358 IC50 = 2010.0 nM 5.7 Inhibitory activity against NCI-H358 cell line using MTT assay(mutant p53) 10780913
MDA-MB-231 IC50 = 2050.0 nM 5.69 Inhibitory activity against MDA-231 cell line using MTT assay (ER-,EGFR+,mutant ... 10780913
ZR-75-1 IC50 = 2700.0 nM 5.57 Inhibitory activity against ZR-75-1 cell line using MTT assay (ER+,pgr+,mutant p... 10780913
SK-BR-3 IC50 = 3450.0 nM 5.46 Inhibitory activity against SKBR-3 cell line using MTT assay (ER-amplified erB2,... 10780913
T47D IC50 = 3590.0 nM 5.45 Inhibitory activity against T47D cell line using MTT assay (ER+,mutant p53) 10780913
MCF7 IC50 = 3790.0 nM 5.42 Inhibitory activity against MCF-7 wt cell line using MTT assay (ER+,pgR+,wildtyp... 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

Data from ChEMBL 36 via Core Engine