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Compound Detail

CHEMBL400368

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CS(=O)(=O)Cn1cncc1COCc1ccc(C#N)cc1-c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL400368
Phase Preclinical
Structure Type MOL
InChI Key DKZJNXZNMJCIHS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

415.9
MW (Da)
3.79
ALogP
6
HBA
0
HBD
85.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18ClN3O3S
MW 415.90
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.16

Activity Summary

IC50 1 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.02 7.02 96.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 96.0 nM 7.02 Inhibition of FTase 17236767

Literature References

PubMed DOI Target Context # Activities
17236767 10.1016/j.bmcl.2006.12.087 Unchecked 1

Data from ChEMBL 36 via Core Engine