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Compound Detail

CHEMBL388071

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N#CC1=C(N)Oc2c(ccc3cc[nH]c23)C1c1cccc(C#N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388071
Phase Preclinical
Structure Type MOL
InChI Key HMIDRJIJLTZELH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
3.26
ALogP
4
HBA
2
HBD
98.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12N4O
MW 312.33
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.94

Activity Summary

EC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 6.92 6.92 120.0 1
NCI-H1299
CHEMBL612255
 EC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 120.0 nM 6.92 Apoptosis inducing activity in human T47D cells by caspase activation assay 17497765
NCI-H1299 EC50 = 130.0 nM 6.89 Apoptosis inducing activity in human H1299 cells by caspase activation assay 17497765

Literature References

PubMed DOI Target Context # Activities
17497765 10.1021/jm070216c T47D 1
17497765 10.1021/jm070216c NCI-H1299 1

Data from ChEMBL 36 via Core Engine