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Compound Detail

CHEMBL458753

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O=S(=O)(N[C@H](CO)C(CC(F)(F)F)CC(F)(F)F)c1ccc(Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL458753
Phase Preclinical
Structure Type MOL
InChI Key CJEZEJKUSJGLHH-SSDOTTSWSA-N
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names

Molecular Properties

419.8
MW (Da)
3.56
ALogP
4
HBA
2
HBD
66.4
PSA (Ų)
0.66
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 C11H12ClF6NO3S2
MW 419.80
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.20

Activity Summary

IC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.8 7.8 16.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.4 hr Mus musculus
T1/2 0.1333 hr Rattus norvegicus
T1/2 0.1333 hr Homo sapiens
T1/2 0.2167 hr Canis lupus familiaris
T1/2 0.08333 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 16.0 nM 7.8 Inhibition of gamma-secretase expressed in CHO cells expressing human recombinan... 19012391

Literature References

PubMed DOI Target Context # Activities
19012391 10.1021/jm801252w ADMET 4
19012391 10.1021/jm801252w Unchecked 2
19012391 10.1021/jm801252w Mus musculus 2
19012391 10.1021/jm801252w Rhesus monkey 1
19012391 10.1021/jm801252w No relevant target 1

Data from ChEMBL 36 via Core Engine