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Compound Detail

CHEMBL4647961

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C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1c1cccc(S(C)(=O)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4647961
Phase Preclinical
Structure Type MOL
InChI Key XNWXEXXFDRUVQC-JXFKEZNVSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

436.6
MW (Da)
3.67
ALogP
5
HBA
1
HBD
92.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H32N2O5S
MW 436.57
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.66

Activity Summary

IC50 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N-acylethanolamine-hydrolyzing acid amidase
CHEMBL4349
 IC50 8.22 8.22 6.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N-acylethanolamine-hydrolyzing acid amidase IC50 = 6.0 nM 8.22 Inhibition of NAAA (unknown origin) 31761726
N-acylethanolamine-hydrolyzing acid amidase IC50 = 6.0 nM 8.22 Inhibition of NAAA (unknown origin) 33900772

Literature References

PubMed DOI Target Context # Activities
31761726 10.1016/j.bmc.2019.115195 N-acylethanolamine-hydrolyzing acid amidase 1
33900772 10.1021/acs.jmedchem.1c00076 N-acylethanolamine-hydrolyzing acid amidase 1

Data from ChEMBL 36 via Core Engine