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Compound Detail

CHEMBL2419814

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C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2419814
Phase Preclinical
Structure Type MOL
InChI Key MFQATLPMLVIJGV-BLLLJJGKSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

311.3
MW (Da)
2.89
ALogP
4
HBA
1
HBD
64.6
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17NO4
MW 311.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.22

Activity Summary

IC50 7 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N-acylethanolamine-hydrolyzing acid amidase
CHEMBL2034805
 IC50 8.15 8.1475 7.0 4
N-acylethanolamine-hydrolyzing acid amidase
CHEMBL4349
 IC50 8.15 8.15 7.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N-acylethanolamine-hydrolyzing acid amidase IC50 = 7.0 nM 8.15 Inhibition of C-terminal His-6-tagged recombinant human spleen NAAA enzyme expre... 23991897
N-acylethanolamine-hydrolyzing acid amidase IC50 = 7.0 nM 8.15 Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoyletha... 23991897
N-acylethanolamine-hydrolyzing acid amidase IC50 = 7.0 nM 8.15 Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolys... 25380517
N-acylethanolamine-hydrolyzing acid amidase IC50 = 7.0 nM 8.15 Enzymatic Assay: Lysosomal NAAA protein preparation were obtained by homogenizin... -
N-acylethanolamine-hydrolyzing acid amidase IC50 = 7.0 nM 8.15 UPLC/MS Assay: NAAA protein preparation (10 ug) was pre-incubated with various c... -
N-acylethanolamine-hydrolyzing acid amidase IC50 = 7.0 nM 8.15 Inhibition of NAAA (unknown origin) 33900772
N-acylethanolamine-hydrolyzing acid amidase IC50 = 7.244 nM 8.14 Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolys... 25380517

Literature References

PubMed DOI Target Context # Activities
23991897 10.1021/jm400739u N-acylethanolamine-hydrolyzing acid amidase 2
25380517 10.1021/jm501455s N-acylethanolamine-hydrolyzing acid amidase 2
23991897 10.1021/jm400739u Acid ceramidase 1
23991897 10.1021/jm400739u Fatty-acid amide hydrolase 1 1
33900772 10.1021/acs.jmedchem.1c00076 N-acylethanolamine-hydrolyzing acid amidase 1

Data from ChEMBL 36 via Core Engine