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Compound Detail

CHEMBL388798

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N#CC1=C(N)Oc2c(ccc3[nH]ccc23)C1c1cccc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388798
Phase Preclinical
Structure Type MOL
InChI Key OEHGKAZGVGZZJD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

332.3
MW (Da)
3.29
ALogP
5
HBA
2
HBD
118.0
PSA (Ų)
0.55
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 C18H12N4O3
MW 332.32
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.22

Activity Summary

EC50 2 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
NCI-H1299
CHEMBL612255
 EC50 7.02 7.02 96.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 68.0 nM 7.17 Apoptosis inducing activity in human T47D cells by caspase activation assay 17497765
NCI-H1299 EC50 = 96.0 nM 7.02 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