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Compound Detail

CHEMBL221995

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CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221995
Phase Preclinical
Structure Type MOL
InChI Key PRLPKYYDZYSNKM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

292.3
MW (Da)
2.37
ALogP
5
HBA
1
HBD
75.2
PSA (Ų)
0.92
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N4O
MW 292.34
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.51

Activity Summary

EC50 3 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 7.17 7.17 68.0 1
DLD-1
CHEMBL614285
 EC50 6.91 6.91 123.0 1
NCI-H1299
CHEMBL612255
 EC50 6.81 6.81 155.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 68.0 nM 7.17 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 15566300
DLD-1 EC50 = 123.0 nM 6.91 Induction of apoptosis in human DLD1 cells assessed as caspase activation after ... 15566300
NCI-H1299 EC50 = 155.0 nM 6.81 Induction of apoptosis in human H1299 cells assessed as caspase activation after... 15566300

Literature References

PubMed DOI Target Context # Activities
15566300 10.1021/jm049640t T47D 1
15566300 10.1021/jm049640t NCI-H1299 1
15566300 10.1021/jm049640t DLD-1 1
17658263 10.1016/j.bmc.2007.06.051 HL-60 1

Data from ChEMBL 36 via Core Engine