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Compound Detail

CHEMBL515260

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CCOc1ccc(N(C)c2nc(C)nc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL515260
Phase Preclinical
Structure Type MOL
InChI Key XIKQWUWGAHSPNN-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

293.4
MW (Da)
4.10
ALogP
4
HBA
0
HBD
38.2
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 C18H19N3O
MW 293.37
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.32

Activity Summary

EC50 4 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 EC50 8.4 8.4 4.0 1
T47D
CHEMBL614361
 EC50 8.4 8.35 4.0 2
SNU-398
CHEMBL614454
 EC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 4.0 nM 8.4 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 19296653
HCT-116 EC50 = 4.0 nM 8.4 Induction of apoptosis in human HCT116 cells assessed as caspase activation afte... 19296653
SNU-398 EC50 = 4.0 nM 8.4 Induction of apoptosis in human SNU398 cells assessed as caspase activation afte... 19296653
T47D EC50 = 5.0 nM 8.3 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -

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