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Compound Detail

CHEMBL4641320

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CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)C[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4641320
Phase Preclinical
Structure Type MOL
InChI Key UKQOLPNYRVPCBM-AWEZNQCLSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
3.58
ALogP
6
HBA
0
HBD
70.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22FN3O3S2
MW 447.56
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.50

Activity Summary

IC50 6 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N-acylethanolamine-hydrolyzing acid amidase
CHEMBL4349
 IC50 6.64 6.52 228.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N-acylethanolamine-hydrolyzing acid amidase IC50 = 230.0 nM 6.64 Inhibition of NAAA (unknown origin) 31761726
N-acylethanolamine-hydrolyzing acid amidase IC50 = 230.0 nM 6.64 Inhibition of human NAAA 32191459
N-acylethanolamine-hydrolyzing acid amidase IC50 = 230.0 nM 6.64 h-NAAA Assay: HEK293 cells stably transfected with the human NAAA coding sequenc... -
N-acylethanolamine-hydrolyzing acid amidase IC50 = 228.0 nM 6.64 h-NAAA Assay: HEK293 cells stably transfected with the human NAAA coding sequenc... -
N-acylethanolamine-hydrolyzing acid amidase IC50 = 500.0 nM 6.3 h-NAAA Assay: HEK293 cells stably transfected with the human NAAA coding sequenc... -
N-acylethanolamine-hydrolyzing acid amidase IC50 = 554.0 nM 6.26 h-NAAA Assay: HEK293 cells stably transfected with the human NAAA coding sequenc... -

Literature References

PubMed DOI Target Context # Activities
31761726 10.1016/j.bmc.2019.115195 N-acylethanolamine-hydrolyzing acid amidase 1
32191459 10.1021/acs.jmedchem.0c00191 ADMET 1
32191459 10.1021/acs.jmedchem.0c00191 N-acylethanolamine-hydrolyzing acid amidase 1

Data from ChEMBL 36 via Core Engine