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Compound Detail

CHEMBL397305

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

Basic Information

ChEMBL ID CHEMBL397305
Phase Preclinical
Structure Type MOL
InChI Key RBHUVJDRAZOOLY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
4.80
ALogP
5
HBA
2
HBD
84.5
PSA (Ų)
0.70
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 C22H21N5
MW 355.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.68

Activity Summary

IC50 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1700.0 nM 5.77 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