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Compound Detail

CHEMBL43453

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[Cl-].c1ccc2c(c1)Nc1cccc3cc4[n+](c-2c13)CCC4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43453
Phase Preclinical
Structure Type MOL
InChI Key LZBMZOMWXPYLIM-UHFFFAOYSA-N
Parent Compound CHEMBL1178804
Active Moiety CHEMBL1178804
14
Targets
17
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

259.3
MW (Da)
3.80
ALogP
1
HBA
1
HBD
15.9
PSA (Ų)
0.47
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 C18H15ClN2
MW 294.79
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness 0.33

Activity Summary

IC50 17 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
F460pv8/eto
CHEMBL614493
 IC50 7.0 7.0 100.0 1
NCI-H358
CHEMBL614135
 IC50 6.96 6.96 110.0 1
SK-BR-3
CHEMBL613834
 IC50 6.92 6.92 120.0 1
NCI-H647
CHEMBL614999
 IC50 6.92 6.92 120.0 1
NCI-H460
CHEMBL396
 IC50 6.89 6.7967 130.0 3
MCF7
CHEMBL387
 IC50 6.82 6.82 150.0 2
A549
CHEMBL392
 IC50 6.8 6.8 160.0 1
T47D
CHEMBL614361
 IC50 6.8 6.8 160.0 1
NCI/ADR-RES
CHEMBL613829
 IC50 6.78 6.78 165.0 1
ZR-75-1
CHEMBL614393
 IC50 6.77 6.77 170.0 1
NCI-H322M
CHEMBL614803
 IC50 6.77 6.77 170.0 1
MDA-MB-468
CHEMBL614335
 IC50 6.75 6.75 180.0 1
MDA-MB-231
CHEMBL400
 IC50 6.72 6.72 190.0 1
NCI-H226
CHEMBL614740
 IC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
F460pv8/eto IC50 = 100.0 nM 7.0 Inhibitory activity against F460pv8/eto cell line using MTT assay 10780913
NCI-H358 IC50 = 110.0 nM 6.96 Inhibitory activity against NCI-H358 cell line using MTT assay(mutant p53) 10780913
NCI-H647 IC50 = 120.0 nM 6.92 Inhibitory activity against NCI-H647 cell line using MTT assay(mutant p53) 10780913
SK-BR-3 IC50 = 120.0 nM 6.92 Inhibitory activity against SKBR-3 cell line using MTT assay (ER-amplified erB2,... 10780913
NCI-H460 IC50 = 130.0 nM 6.89 Inhibitory activity against H460pv8 cell line using MTT assay 10780913
MCF7 IC50 = 150.0 nM 6.82 Inhibitory activity against MCF-7 wt cell line using MTT assay (ER+,pgR+,wildtyp... 10780913
MCF7 IC50 = 150.0 nM 6.82 Inhibitory activity against MCF7wt cell line using MTT assay 10780913
T47D IC50 = 160.0 nM 6.8 Inhibitory activity against T47D cell line using MTT assay (ER+,mutant p53) 10780913
A549 IC50 = 160.0 nM 6.8 Inhibitory activity against A549 cell line using MTT assay(Wild type p53) 10780913
NCI/ADR-RES IC50 = 165.0 nM 6.78 Inhibitory activity against MCF-7/adr cell line using MTT assay 10780913
NCI-H322M IC50 = 170.0 nM 6.77 Inhibitory activity against NCI-H322 cell line using MTT assay(mutant p53) 10780913
ZR-75-1 IC50 = 170.0 nM 6.77 Inhibitory activity against ZR-75-1 cell line using MTT assay (ER+,pgr+,mutant p... 10780913
NCI-H460 IC50 = 180.0 nM 6.75 Inhibitory activity against NCI-H460 cell line using MTT assay(Wild type p53) 10780913
MDA-MB-468 IC50 = 180.0 nM 6.75 Inhibitory activity against MDA-468 cell line using MTT assay (ER-, amplified EG... 10780913
NCI-H460 IC50 = 180.0 nM 6.75 Inhibitory activity against NCI-H460 cell line using MTT assay 10780913
MDA-MB-231 IC50 = 190.0 nM 6.72 Inhibitory activity against MDA-231 cell line using MTT assay (ER-,EGFR+,mutant ... 10780913
NCI-H226 IC50 = 220.0 nM 6.66 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 MCF7 2
11806711 10.1021/jm011015q NON-PROTEIN TARGET 1
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