Compound Detail
CHEMBL94168
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C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCOC)[C@@]2(C)O1
Basic Information
| ChEMBL ID | CHEMBL94168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABSVJDSEPWWKHF-PNUNPAGSSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
1.33
ALogP
8
HBA
4
HBD
134.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.8
IC50 1 meas. best 6.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenylate cyclase type 1 CHEMBL2899 | IC50 | 6.76 | 6.76 | 174.0 | 1 |
| Adenylate cyclase type 1 CHEMBL2899 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenylate cyclase type 1 | IC50 | = | 174.0 | nM | 6.76 | Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1 | 8709105 |
| Adenylate cyclase type 1 | EC50 | = | 1600.0 | nM | 5.8 | Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1 | 8709105 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8709105 | 10.1021/jm960191+ | Adenylate cyclase type 1 | 5 |
Data from ChEMBL 36 via Core Engine