Compound Detail
CHEMBL3770896
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Basic Information
| ChEMBL ID | CHEMBL3770896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMCWHDFPVFAVEE-ZDUSSCGKSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
276.3
MW (Da)
1.75
ALogP
3
HBA
2
HBD
67.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N-acylethanolamine-hydrolyzing acid amidase CHEMBL4349 | IC50 | 8.15 | 7.895 | 7.0 | 2 |
| Acid ceramidase CHEMBL5463 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.08333 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 0.08333 | hr | Mus musculus |
| T1/2 | 0.4833 | 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 | = | 7.0 | nM | 8.15 | Inhibition of recombinant human NAAA expressed in HEK293 cells after 30 mins by ... | 26866968 |
| N-acylethanolamine-hydrolyzing acid amidase | IC50 | = | 23.0 | nM | 7.64 | Inhibition of human NAAA expressed in HEK293 cells preincubated for 10 mins foll... | 26866968 |
| Acid ceramidase | IC50 | = | 390.0 | nM | 6.41 | 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