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Compound Detail

CHEMBL426886

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CCN1CCC[C@@H]1CNc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL426886
Phase Preclinical
Structure Type MOL
InChI Key FVKSRWYJQXCQTC-GOSISDBHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

423.9
MW (Da)
5.54
ALogP
5
HBA
2
HBD
64.0
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23ClFN5
MW 423.92
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.78

Activity Summary

IC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 8
CHEMBL4899
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase 8 IC50 = 7000.0 nM 5.16 Inhibition of Tpl2 kinase by ELISA 16973359

Literature References

PubMed DOI Target Context # Activities
16973359 10.1016/j.bmcl.2006.08.102 Mitogen-activated protein kinase kinase kinase 8 1

Data from ChEMBL 36 via Core Engine