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Compound Detail

CHEMBL4876313

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COc1ccc2c(c1)NC(=O)CN2c1nc(Cl)nc2onc(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4876313
Phase Preclinical
Structure Type MOL
InChI Key CRLIGYJPZASTSU-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

345.8
MW (Da)
2.68
ALogP
7
HBA
1
HBD
93.4
PSA (Ų)
0.71
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 C15H12ClN5O3
MW 345.75
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.29

Activity Summary

IC50 8 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-453
CHEMBL614334
 IC50 8.34 8.34 4.6 1
M14
CHEMBL614317
 IC50 8.17 8.17 6.7 1
RPMI-7951
CHEMBL612447
 IC50 8.15 8.15 7.0 1
A549/TR
CHEMBL4483226
 IC50 8.09 8.09 8.1 1
A-375
CHEMBL613859
 IC50 7.84 7.84 14.3 1
A549
CHEMBL392
 IC50 7.66 7.66 21.7 1
MDA-MB-468
CHEMBL614335
 IC50 7.14 7.14 73.0 1
MDA-MB-231
CHEMBL400
 IC50 7.03 7.03 93.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-453 IC50 = 4.6 nM 8.34 Antiproliferative activity against human MDA-MB-453 cells assessed as inhibition... 34406768
M14 IC50 = 6.7 nM 8.17 Antiproliferative activity against human M14 cells assessed as inhibition of cel... 34406768
RPMI-7951 IC50 = 7.0 nM 8.15 Antiproliferative activity against human RPMI-7951 cells assessed as inhibition ... 34406768
A549/TR IC50 = 8.1 nM 8.09 Antiproliferative activity against human A549/Taxol cells assessed as inhibition... 34406768
A-375 IC50 = 14.3 nM 7.84 Antiproliferative activity against human A-375 cells assessed as inhibition of c... 34406768
A549 IC50 = 21.7 nM 7.66 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 34406768
MDA-MB-468 IC50 = 73.0 nM 7.14 Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition... 34406768
MDA-MB-231 IC50 = 93.0 nM 7.03 Antiproliferative activity against human MDA-MB-231 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

Data from ChEMBL 36 via Core Engine