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Compound Detail

CHEMBL483576

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Cc1nc(N(C)c2ccc(N(C)C)nc2)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL483576
Phase Preclinical
Structure Type MOL
InChI Key YWAGOXUERHPQNE-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

293.4
MW (Da)
3.17
ALogP
5
HBA
0
HBD
45.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N5
MW 293.37
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.53

Activity Summary

EC50 3 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 7.82 7.82 15.0 1
SNU-398
CHEMBL614454
 EC50 7.7 7.7 20.0 1
HCT-116
CHEMBL394
 EC50 7.48 7.48 33.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 15.0 nM 7.82 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 19296653
SNU-398 EC50 = 20.0 nM 7.7 Induction of apoptosis in human SNU398 cells assessed as caspase activation afte... 19296653
HCT-116 EC50 = 33.0 nM 7.48 Induction of apoptosis in human HCT116 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