Compound Detail
CHEMBL4780517
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O=C(NCC1CC1)c1cc(N2CCS(=O)(=O)CC2)nc(N2CCC[C@@H](c3ccccc3)C2)n1
Basic Information
| ChEMBL ID | CHEMBL4780517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWWHQVFZXCBOTC-HXUWFJFHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
2.24
ALogP
7
HBA
1
HBD
95.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D CHEMBL2163172 | IC50 | 5.02 | 5.02 | 9549.9 | 1 |
| N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D CHEMBL4630839 | IC50 | 4.76 | 4.76 | 17378.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D | IC50 | = | 9549.93 | nM | 5.02 | Inhibition of full length mouse NAPE-PLD expressed in HEK293T cell lysate using ... | 33382264 |
| N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D | IC50 | = | 17378.01 | nM | 4.76 | Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using ... | 33382264 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33382264 | 10.1021/acs.jmedchem.0c01441 | N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D | 2 |
Data from ChEMBL 36 via Core Engine