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Compound Detail

CHEMBL229109

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COc1cc(C2C(C#N)=C(N)Oc3c2ccc2nc(C)c(C)nc32)cc(Br)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229109
Phase Preclinical
Structure Type MOL
InChI Key FSVHVXRWWUBWHG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

467.3
MW (Da)
4.24
ALogP
7
HBA
1
HBD
103.3
PSA (Ų)
0.61
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 C22H19BrN4O3
MW 467.32
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.73

Activity Summary

EC50 2 meas. best 5.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 5.67 5.67 2120.0 1
NCI-H1299
CHEMBL612255
 EC50 5.57 5.57 2720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 2120.0 nM 5.67 Apoptosis inducing activity in human T47D cells by caspase activation assay 17497765
NCI-H1299 EC50 = 2720.0 nM 5.57 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