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Compound Detail

CHEMBL453919

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COc1cnc(N(C)c2nc(C)nc3ccccc23)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL453919
Phase Preclinical
Structure Type MOL
InChI Key WJGOQGIQVKMFFP-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
2.50
ALogP
6
HBA
0
HBD
64.0
PSA (Ų)
0.73
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 C15H15N5O
MW 281.32
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.33

Activity Summary

EC50 4 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SNU-398
CHEMBL614454
 EC50 7.31 7.31 49.0 1
T47D
CHEMBL614361
 EC50 7.28 7.27 53.0 2
HCT-116
CHEMBL394
 EC50 7.12 7.12 75.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SNU-398 EC50 = 49.0 nM 7.31 Induction of apoptosis in human SNU398 cells assessed as caspase activation afte... 19296653
T47D EC50 = 53.0 nM 7.28 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 19296653
T47D EC50 = 55.0 nM 7.26 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -
HCT-116 EC50 = 75.0 nM 7.12 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
19296653 10.1021/jm801315b ADMET 1

Data from ChEMBL 36 via Core Engine