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Compound Detail

CHEMBL4857102

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COc1ccc2c(c1)NC(=O)CN2c1nc(C)nc(C)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4857102
Phase Preclinical
Structure Type MOL
InChI Key TVADZHBJXPXBRQ-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
2.50
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.92
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 C16H18N4O2
MW 298.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.10

Activity Summary

IC50 8 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RPMI-7951
CHEMBL612447
 IC50 8.05 8.05 8.9 1
A-375
CHEMBL613859
 IC50 8.05 8.05 9.0 1
M14
CHEMBL614317
 IC50 8.01 8.01 9.8 1
A549
CHEMBL392
 IC50 7.77 7.77 17.1 1
MDA-MB-231
CHEMBL400
 IC50 7.75 7.75 18.0 1
A549/TR
CHEMBL4483226
 IC50 7.68 7.68 21.0 1
MDA-MB-453
CHEMBL614334
 IC50 7.37 7.37 43.0 1
MDA-MB-468
CHEMBL614335
 IC50 7.28 7.28 52.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 9.0 nM 8.05 Antiproliferative activity against human A-375 cells assessed as inhibition of c... 34406768
RPMI-7951 IC50 = 8.9 nM 8.05 Antiproliferative activity against human RPMI-7951 cells assessed as inhibition ... 34406768
M14 IC50 = 9.8 nM 8.01 Antiproliferative activity against human M14 cells assessed as inhibition of cel... 34406768
A549 IC50 = 17.1 nM 7.77 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 34406768
MDA-MB-231 IC50 = 18.0 nM 7.75 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 34406768
A549/TR IC50 = 21.0 nM 7.68 Antiproliferative activity against human A549/Taxol cells assessed as inhibition... 34406768
MDA-MB-453 IC50 = 43.0 nM 7.37 Antiproliferative activity against human MDA-MB-453 cells assessed as inhibition... 34406768
MDA-MB-468 IC50 = 52.0 nM 7.28 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
34406768 10.1021/acs.jmedchem.1c01202 No relevant target 1
34406768 10.1021/acs.jmedchem.1c01202 Unchecked 1

Data from ChEMBL 36 via Core Engine