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Compound Detail

CHEMBL228826

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N#CC1=C(N)Oc2c(ccc3[nH]ccc23)C1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL228826
Phase Preclinical
Structure Type MOL
InChI Key FEOHEBZWHIAFGN-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

287.3
MW (Da)
3.39
ALogP
3
HBA
2
HBD
74.8
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 C18H13N3O
MW 287.32
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.81

Activity Summary

EC50 3 meas. best 6.57
IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 6.57 6.57 270.0 2
NCI-H1299
CHEMBL612255
 EC50 6.37 6.37 430.0 1
Unchecked
CHEMBL612545
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 270.0 nM 6.57 Apoptosis inducing activity in human T47D cells by caspase activation assay 17497765
T47D EC50 = 270.0 nM 6.57 Induction of apoptosis in human T47D cells assessed as caspase activation by HTS... 18077161
NCI-H1299 EC50 = 430.0 nM 6.37 Apoptosis inducing activity in human H1299 cells by caspase activation assay 17497765
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of tubulin polymerization 18077161

Literature References

PubMed DOI Target Context # Activities
17497765 10.1021/jm070216c T47D 1
17497765 10.1021/jm070216c NCI-H1299 1
18077161 10.1016/j.bmcl.2007.11.078 T47D 1
18077161 10.1016/j.bmcl.2007.11.078 Unchecked 1

Data from ChEMBL 36 via Core Engine