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Compound Detail

CHEMBL236983

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CC(C)(C)Nc1c(C#N)cnc2ccc(NCc3cccc(S(C)(=O)=O)c3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL236983
Phase Preclinical
Structure Type MOL
InChI Key PDEILXYUWYPGTQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
4.33
ALogP
6
HBA
2
HBD
94.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N4O2S
MW 408.53
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.83

Activity Summary

IC50 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2900.0 nM 5.54 Inhibition of Tpl2 kinase assessed as MEK phosphorylation by ELISA 17664070

Literature References

PubMed DOI Target Context # Activities
17664070 10.1016/j.bmc.2007.06.054 Unchecked 1

Data from ChEMBL 36 via Core Engine