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Compound Detail

CHEMBL475846

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Cc1nc(N(C)c2ccc(N(C)C)cc2)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL475846
Phase Preclinical
Structure Type MOL
InChI Key PSBCEFQRMKLLLK-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

292.4
MW (Da)
3.77
ALogP
4
HBA
0
HBD
32.3
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 C18H20N4
MW 292.39
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.14

Activity Summary

EC50 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 8.7 8.25 2.0 2
HCT-116
CHEMBL394
 EC50 7.72 7.72 19.0 1
SNU-398
CHEMBL614454
 EC50 7.72 7.72 19.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 2.0 nM 8.7 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -
T47D EC50 = 16.0 nM 7.8 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 19296653
HCT-116 EC50 = 19.0 nM 7.72 Induction of apoptosis in human HCT116 cells assessed as caspase activation afte... 19296653
SNU-398 EC50 = 19.0 nM 7.72 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