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Compound Detail

CHEMBL446296

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O=C(Nc1ccc(-c2cnc3ccccc3n2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL446296
Phase Preclinical
Structure Type MOL
InChI Key LQUHLVNEMGAFDF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
4.40
ALogP
6
HBA
1
HBD
92.3
PSA (Ų)
0.46
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 C24H22N4O3S2
MW 478.60
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -2.27

Activity Summary

IC50 1 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 7.04 7.04 91.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 IC50 = 91.0 nM 7.04 Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay 19072118

Literature References

PubMed DOI Target Context # Activities
19072118 10.1021/jm801042a Fatty-acid amide hydrolase 1 1

Data from ChEMBL 36 via Core Engine