Compound Detail
CHEMBL4591378
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COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(-c4csc(C#N)n4)c(C(C)C)cc3CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4591378 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVKLBXJBSZKNIU-NQHRYMMQSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
422.6
MW (Da)
5.99
ALogP
5
HBA
0
HBD
63.0
PSA (Ų)
0.57
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylserine lipase ABHD16A CHEMBL6168 | IC50 | 5.31 | 4.905 | 4900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylserine lipase ABHD16A | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of human ABHD16A expressed in HEK293 cells preincubated for 30 mins f... | 30613338 |
| Phosphatidylserine lipase ABHD16A | IC50 | = | 31600.0 | nM | 4.5 | Reversible inhibition of human ABHD16A expressed in HEK293 cells preincubated fo... | 30613338 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30613338 | 10.1021/acsmedchemlett.8b00442 | Phosphatidylserine lipase ABHD16A | 7 |
| 30613338 | 10.1021/acsmedchemlett.8b00442 | Lysophosphatidylserine lipase ABHD12 | 1 |
Data from ChEMBL 36 via Core Engine