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Compound Detail

CHEMBL228997

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COc1cc(C2C(C#N)=C(N)Oc3c2ccc2cc[nH]c32)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL228997
Phase Preclinical
Structure Type MOL
InChI Key COTBKSMMGHHTBB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
3.41
ALogP
6
HBA
2
HBD
102.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N3O4
MW 377.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.38

Activity Summary

EC50 2 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 7.14 7.14 72.0 1
NCI-H1299
CHEMBL612255
 EC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 72.0 nM 7.14 Apoptosis inducing activity in human T47D cells by caspase activation assay 17497765
NCI-H1299 EC50 = 180.0 nM 6.75 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