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Compound Detail

CHEMBL522156

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COc1ccc(N(C)c2nc(N(C)C(C)=O)nc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL522156
Phase Preclinical
Structure Type MOL
InChI Key XKQLPTWXQZRAAC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
3.39
ALogP
5
HBA
0
HBD
58.6
PSA (Ų)
0.73
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 C19H20N4O2
MW 336.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.91

Activity Summary

EC50 3 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 EC50 8.05 8.05 9.0 1
T47D
CHEMBL614361
 EC50 8.05 8.05 9.0 1
SNU-398
CHEMBL614454
 EC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 9.0 nM 8.05 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 19296653
HCT-116 EC50 = 9.0 nM 8.05 Induction of apoptosis in human HCT116 cells assessed as caspase activation afte... 19296653
SNU-398 EC50 = 10.0 nM 8.0 Induction of apoptosis in human SNU398 cells assessed as caspase activation afte... 19296653

Literature References

PubMed DOI Target Context # Activities
19296653 10.1021/jm801315b T47D 1
19296653 10.1021/jm801315b HCT-116 1
19296653 10.1021/jm801315b SNU-398 1

Data from ChEMBL 36 via Core Engine