Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL41700

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Nc1ccc2c(c1)Nc1c3ccccc3nc3cccc-2c13
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL41700
Phase Preclinical
Structure Type MOL
InChI Key GXWADFSJSNHDMM-UHFFFAOYSA-N
14
Targets
17
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

283.3
MW (Da)
4.69
ALogP
3
HBA
2
HBD
50.9
PSA (Ų)
0.32
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 C19H13N3
MW 283.33
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -0.10

Activity Summary

IC50 17 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-BR-3
CHEMBL613834
 IC50 7.7 7.7 20.0 1
ZR-75-1
CHEMBL614393
 IC50 7.52 7.52 30.0 1
MDA-MB-468
CHEMBL614335
 IC50 7.4 7.4 40.0 1
MCF7
CHEMBL387
 IC50 7.3 7.3 50.0 2
NCI-H460
CHEMBL396
 IC50 7.3 7.2067 50.0 3
A549
CHEMBL392
 IC50 7.1 7.1 80.0 1
NCI-H647
CHEMBL614999
 IC50 7.1 7.1 80.0 1
F460pv8/eto
CHEMBL614493
 IC50 6.92 6.92 120.0 1
NCI-H322M
CHEMBL614803
 IC50 6.85 6.85 140.0 1
NCI-H226
CHEMBL614740
 IC50 6.77 6.77 170.0 1
MDA-MB-231
CHEMBL400
 IC50 6.64 6.64 230.0 1
T47D
CHEMBL614361
 IC50 6.57 6.57 270.0 1
NCI/ADR-RES
CHEMBL613829
 IC50 6.45 6.45 355.0 1
NCI-H358
CHEMBL614135
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-BR-3 IC50 = 20.0 nM 7.7 Inhibitory activity against SKBR-3 cell line using MTT assay (ER-amplified erB2,... 10780913
ZR-75-1 IC50 = 30.0 nM 7.52 Inhibitory activity against ZR-75-1 cell line using MTT assay (ER+,pgr+,mutant p... 10780913
MDA-MB-468 IC50 = 40.0 nM 7.4 Inhibitory activity against MDA-468 cell line using MTT assay (ER-, amplified EG... 10780913
MCF7 IC50 = 50.0 nM 7.3 Inhibitory activity against MCF-7 wt cell line using MTT assay (ER+,pgR+,wildtyp... 10780913
NCI-H460 IC50 = 50.0 nM 7.3 Inhibitory activity against H460pv8 cell line using MTT assay 10780913
MCF7 IC50 = 50.0 nM 7.3 Inhibitory activity against MCF7wt cell line using MTT assay 10780913
NCI-H460 IC50 = 70.0 nM 7.16 Inhibitory activity against NCI-H460 cell line using MTT assay(Wild type p53) 10780913
NCI-H460 IC50 = 70.0 nM 7.16 Inhibitory activity against NCI-H460 cell line using MTT assay 10780913
NCI-H647 IC50 = 80.0 nM 7.1 Inhibitory activity against NCI-H647 cell line using MTT assay(mutant p53) 10780913
A549 IC50 = 80.0 nM 7.1 Inhibitory activity against A549 cell line using MTT assay(Wild type p53) 10780913
F460pv8/eto IC50 = 120.0 nM 6.92 Inhibitory activity against F460pv8/eto cell line using MTT assay 10780913
NCI-H322M IC50 = 140.0 nM 6.85 Inhibitory activity against NCI-H322 cell line using MTT assay(mutant p53) 10780913
NCI-H226 IC50 = 170.0 nM 6.77 Inhibitory activity against NCI-H226 cell line using MTT assay(mutant p53) 10780913
MDA-MB-231 IC50 = 230.0 nM 6.64 Inhibitory activity against MDA-231 cell line using MTT assay (ER-,EGFR+,mutant ... 10780913
T47D IC50 = 270.0 nM 6.57 Inhibitory activity against T47D cell line using MTT assay (ER+,mutant p53) 10780913
NCI/ADR-RES IC50 = 355.0 nM 6.45 Inhibitory activity against MCF-7/adr cell line using MTT assay 10780913
NCI-H358 IC50 = 400.0 nM 6.4 Inhibitory activity against NCI-H358 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
18247546 10.1021/jm070587t NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine