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Compound Detail

CHEMBL194540

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NS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4[nH]cnc4c3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194540
Phase Preclinical
Structure Type MOL
InChI Key XYDXJWHVQSSPAS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

449.4
MW (Da)
3.51
ALogP
7
HBA
4
HBD
138.7
PSA (Ų)
0.37
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 C18H14F3N7O2S
MW 449.42
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.65

Activity Summary

IC50 1 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 1
CHEMBL308
 IC50 10.0 10.0 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 1 IC50 = 0.1 nM 10.0 Inhibitory concentration against Cyclin dependent kinase 1 15808450

Literature References

PubMed DOI Target Context # Activities
15808450 10.1016/j.bmcl.2005.02.076 Cyclin-dependent kinase 1 1

Data from ChEMBL 36 via Core Engine