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Compound Detail

CHEMBL3771111

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O=C(N[C@H]1CNC1=O)OCc1ccc2c(c1)OC(F)(F)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3771111
Phase Preclinical
Structure Type MOL
InChI Key GDHSOBFUCPTBHL-ZETCQYMHSA-N
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names

Molecular Properties

300.2
MW (Da)
0.73
ALogP
5
HBA
2
HBD
85.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H10F2N2O5
MW 300.22
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.32

Activity Summary

IC50 3 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N-acylethanolamine-hydrolyzing acid amidase
CHEMBL4349
 IC50 7.66 7.365 22.0 2
Acid ceramidase
CHEMBL5463
 IC50 5.09 5.09 8090.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.6667 hr Rattus norvegicus
T1/2 2.0 hr Rattus norvegicus
T1/2 0.5 hr Mus musculus
T1/2 0.4167 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N-acylethanolamine-hydrolyzing acid amidase IC50 = 22.0 nM 7.66 Inhibition of recombinant human NAAA expressed in HEK293 cells after 30 mins by ... 26866968
N-acylethanolamine-hydrolyzing acid amidase IC50 = 85.0 nM 7.07 Inhibition of human NAAA expressed in HEK293 cells preincubated for 10 mins foll... 26866968
Acid ceramidase IC50 = 8090.0 nM 5.09 Inhibition of human acid ceramidase by UPLC/MS analysis 26866968

Literature References

PubMed DOI Target Context # Activities
26866968 10.1016/j.ejmech.2016.01.046 Plasma 2
26866968 10.1016/j.ejmech.2016.01.046 N-acylethanolamine-hydrolyzing acid amidase 2
26866968 10.1016/j.ejmech.2016.01.046 Liver microsome 1
26866968 10.1016/j.ejmech.2016.01.046 ADMET 1
26866968 10.1016/j.ejmech.2016.01.046 Fatty-acid amide hydrolase 1 1
26866968 10.1016/j.ejmech.2016.01.046 Acid ceramidase 1
26866968 10.1016/j.ejmech.2016.01.046 Unchecked 1
26866968 10.1016/j.ejmech.2016.01.046 No relevant target 1

Data from ChEMBL 36 via Core Engine