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Compound Detail

CHEMBL4863678

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COc1ccc2c(c1)NC(=O)CN2c1nc(Cl)nc2c1COC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4863678
Phase Preclinical
Structure Type MOL
InChI Key GFMBHJBKZCKJDF-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

332.8
MW (Da)
2.26
ALogP
6
HBA
1
HBD
76.6
PSA (Ų)
0.85
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 C15H13ClN4O3
MW 332.75
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.67

Activity Summary

IC50 8 meas. best 7.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M14
CHEMBL614317
 IC50 7.63 7.63 23.3 1
RPMI-7951
CHEMBL612447
 IC50 7.57 7.57 27.2 1
A-375
CHEMBL613859
 IC50 7.5 7.5 31.8 1
MDA-MB-231
CHEMBL400
 IC50 7.43 7.43 36.8 1
A549
CHEMBL392
 IC50 7.36 7.36 44.1 1
A549/TR
CHEMBL4483226
 IC50 7.28 7.28 52.6 1
MDA-MB-453
CHEMBL614334
 IC50 6.71 6.71 193.0 1
MDA-MB-468
CHEMBL614335
 IC50 6.64 6.64 228.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M14 IC50 = 23.3 nM 7.63 Antiproliferative activity against human M14 cells assessed as inhibition of cel... 34406768
RPMI-7951 IC50 = 27.2 nM 7.57 Antiproliferative activity against human RPMI-7951 cells assessed as inhibition ... 34406768
A-375 IC50 = 31.8 nM 7.5 Antiproliferative activity against human A-375 cells assessed as inhibition of c... 34406768
MDA-MB-231 IC50 = 36.8 nM 7.43 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 34406768
A549 IC50 = 44.1 nM 7.36 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 34406768
A549/TR IC50 = 52.6 nM 7.28 Antiproliferative activity against human A549/Taxol cells assessed as inhibition... 34406768
MDA-MB-453 IC50 = 193.0 nM 6.71 Antiproliferative activity against human MDA-MB-453 cells assessed as inhibition... 34406768
MDA-MB-468 IC50 = 228.0 nM 6.64 Antiproliferative activity against human MDA-MB-468 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