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Compound Detail

CHEMBL1887735

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O=c1c2ccccc2nc(/C=C/c2cccnc2)n1Cc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1887735
Phase Preclinical
Structure Type MOL
InChI Key AQNDWTVLZSMOQU-FMIVXFBMSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

373.8
MW (Da)
4.66
ALogP
4
HBA
0
HBD
47.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16ClN3O
MW 373.84
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.27

Activity Summary

IC50 8 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-436
CHEMBL4296465
 IC50 5.39 5.39 4100.0 1
Hs-578T
CHEMBL614645
 IC50 5.38 5.38 4200.0 1
SUM-159-PT
CHEMBL4483269
 IC50 5.26 5.26 5500.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.24 5.24 5700.0 1
BT-549
CHEMBL614072
 IC50 5.19 5.19 6400.0 1
MDA-MB-231
CHEMBL400
 IC50 5.17 5.17 6700.0 1
HCC1937
CHEMBL1075458
 IC50 4.86 4.86 13700.0 1
MCF-10A
CHEMBL614321
 IC50 4.32 4.32 48300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-436 IC50 = 4100.0 nM 5.39 Cytotoxicity against human MDA-MB-436 cells assessed as decrease in cell viabili... 28545975
Hs-578T IC50 = 4200.0 nM 5.38 Cytotoxicity against human Hs578T cells assessed as decrease in cell viability a... 28545975
SUM-159-PT IC50 = 5500.0 nM 5.26 Cytotoxicity against human SUM159PT cells assessed as decrease in cell viability... 28545975
MDA-MB-468 IC50 = 5700.0 nM 5.24 Cytotoxicity against human MDA-MB-468 cells assessed as decrease in cell viabili... 28545975
BT-549 IC50 = 6400.0 nM 5.19 Cytotoxicity against human BT549 cells assessed as decrease in cell viability af... 28545975
MDA-MB-231 IC50 = 6700.0 nM 5.17 Cytotoxicity against human MDA-MB-231 cells assessed as decrease in cell viabili... 28545975
HCC1937 IC50 = 13700.0 nM 4.86 Cytotoxicity against human HCC1937 cells assessed as decrease in cell viability ... 28545975
MCF-10A IC50 = 48300.0 nM 4.32 Cytotoxicity against human MCF10A cells assessed as decrease in cell viability a... 28545975

Literature References

PubMed DOI Target Context # Activities
28545975 10.1016/j.bmcl.2017.05.039 MDA-MB-231 3
28545975 10.1016/j.bmcl.2017.05.039 DNA repair protein RAD51 homolog 1 2
28545975 10.1016/j.bmcl.2017.05.039 MCF-10A 1
28545975 10.1016/j.bmcl.2017.05.039 SUM-159-PT 1
28545975 10.1016/j.bmcl.2017.05.039 MDA-MB-468 1
28545975 10.1016/j.bmcl.2017.05.039 BT-549 1
28545975 10.1016/j.bmcl.2017.05.039 Hs-578T 1
28545975 10.1016/j.bmcl.2017.05.039 MDA-MB-436 1
28545975 10.1016/j.bmcl.2017.05.039 HCC1937 1

Data from ChEMBL 36 via Core Engine