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Compound Detail

CHEMBL236984

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CC(C)(C)Nc1c(C#N)cnc2ccc(NCc3ccc(S(N)(=O)=O)cc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL236984
Phase Preclinical
Structure Type MOL
InChI Key JCQMOYSILJTRHJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
3.58
ALogP
6
HBA
3
HBD
120.9
PSA (Ų)
0.59
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 C21H23N5O2S
MW 409.52
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.70

Activity Summary

IC50 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 7300.0 nM 5.14 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