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Compound Detail

CHEMBL4879163

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COc1ccc2c(c1)NC(=O)CN2c1nc(Cl)nc2c1CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4879163
Phase Preclinical
Structure Type MOL
InChI Key JFFNCFQJSOVJEN-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

330.8
MW (Da)
2.72
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15ClN4O2
MW 330.78
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.94

Activity Summary

IC50 8 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-453
CHEMBL614334
 IC50 8.43 8.43 3.7 1
A-375
CHEMBL613859
 IC50 8.26 8.26 5.5 1
MDA-MB-468
CHEMBL614335
 IC50 8.25 8.25 5.6 1
M14
CHEMBL614317
 IC50 8.23 8.23 5.9 1
RPMI-7951
CHEMBL612447
 IC50 8.17 8.17 6.8 1
A549
CHEMBL392
 IC50 7.78 7.78 16.8 1
MDA-MB-231
CHEMBL400
 IC50 7.59 7.59 25.7 1
A549/TR
CHEMBL4483226
 IC50 6.85 6.85 142.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-453 IC50 = 3.7 nM 8.43 Antiproliferative activity against human MDA-MB-453 cells assessed as inhibition... 34406768
A-375 IC50 = 5.5 nM 8.26 Antiproliferative activity against human A-375 cells assessed as inhibition of c... 34406768
MDA-MB-468 IC50 = 5.6 nM 8.25 Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition... 34406768
M14 IC50 = 5.9 nM 8.23 Antiproliferative activity against human M14 cells assessed as inhibition of cel... 34406768
RPMI-7951 IC50 = 6.8 nM 8.17 Antiproliferative activity against human RPMI-7951 cells assessed as inhibition ... 34406768
A549 IC50 = 16.8 nM 7.78 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 34406768
MDA-MB-231 IC50 = 25.7 nM 7.59 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 34406768
A549/TR IC50 = 142.0 nM 6.85 Antiproliferative activity against human A549/Taxol cells assessed as inhibition... 34406768

Literature References

PubMed DOI Target Context # Activities
34406768 10.1021/acs.jmedchem.1c01202 A-375 1
34406768 10.1021/acs.jmedchem.1c01202 M14 1
34406768 10.1021/acs.jmedchem.1c01202 RPMI-7951 1
34406768 10.1021/acs.jmedchem.1c01202 MDA-MB-231 1
34406768 10.1021/acs.jmedchem.1c01202 MDA-MB-453 1
34406768 10.1021/acs.jmedchem.1c01202 MDA-MB-468 1
34406768 10.1021/acs.jmedchem.1c01202 A549 1
34406768 10.1021/acs.jmedchem.1c01202 A549/TR 1
34406768 10.1021/acs.jmedchem.1c01202 Unchecked 1

Data from ChEMBL 36 via Core Engine