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Compound Detail

CHEMBL388394

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COc1cc(C2C(C#N)=C(N)Oc3c2ccc2cc[nH]c32)cc(Br)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388394
Phase Preclinical
Structure Type MOL
InChI Key ITXNVMBWEBJRCO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

412.2
MW (Da)
3.86
ALogP
5
HBA
3
HBD
104.3
PSA (Ų)
0.59
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 C19H14BrN3O3
MW 412.24
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.37

Activity Summary

EC50 2 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 7.46 7.46 35.0 1
NCI-H1299
CHEMBL612255
 EC50 7.1 7.1 80.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 35.0 nM 7.46 Apoptosis inducing activity in human T47D cells by caspase activation assay 17497765
NCI-H1299 EC50 = 80.0 nM 7.1 Apoptosis inducing activity in human H1299 cells by caspase activation assay 17497765

Literature References

PubMed DOI Target Context # Activities
17497765 10.1021/jm070216c T47D 2
17497765 10.1021/jm070216c NCI-H1299 1
17497765 10.1021/jm070216c NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine