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Compound Detail

CHEMBL1765514

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CC(C)[C@@H](CS(=O)(=O)F)NC(=O)OCC1c2ccccc2-c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1765514
Phase Preclinical
Structure Type MOL
InChI Key QALVPYSKFFHDAE-LJQANCHMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
3.85
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22FNO4S
MW 391.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.36

Activity Summary

Ki 1 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 22000.0 nM 4.66 Inhibition of chymotrypsin assessed as p-nitroaniline release measured for 15 mi... 21421320

Literature References

PubMed DOI Target Context # Activities
21421320 10.1016/j.bmc.2011.02.014 Unchecked 3

Data from ChEMBL 36 via Core Engine