Compound Detail
CHEMBL4076865
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Basic Information
| ChEMBL ID | CHEMBL4076865 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLJHYHUNSXTKHV-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
251.3
MW (Da)
2.79
ALogP
3
HBA
1
HBD
46.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acid ceramidase CHEMBL5463 | IC50 | 7.65 | 6.39 | 22.5 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | - |
| T1/2 | 1.567 | hr | - |
| T1/2 | 1.8 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acid ceramidase | IC50 | = | 22.5 | nM | 7.65 | Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in... | 28603987 |
| Acid ceramidase | IC50 | = | 1061.5 | nM | 5.97 | Inhibition of acid ceramidase in human A375 cells using fluorogenic substrate Rb... | 28603987 |
| Acid ceramidase | IC50 | = | 2799.0 | nM | 5.55 | Inhibition of acid ceramidase in human G361 cells using fluorogenic substrate Rb... | 28603987 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28603987 | 10.1021/acs.jmedchem.7b00472 | Acid ceramidase | 3 |
| 28603987 | 10.1021/acs.jmedchem.7b00472 | No relevant target | 2 |
| 28603987 | 10.1021/acs.jmedchem.7b00472 | Plasma | 1 |
| 28603987 | 10.1021/acs.jmedchem.7b00472 | A-375 | 1 |
| 28603987 | 10.1021/acs.jmedchem.7b00472 | G-361 | 1 |
Data from ChEMBL 36 via Core Engine