Compound Detail
CHEMBL328561
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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](OC(=O)NCCN)[C@H](OC(C)=O)[C@@]2(C)O1
Basic Information
| ChEMBL ID | CHEMBL328561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEXQCCZGFPBLFT-OCJTYSPUSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
1.21
ALogP
9
HBA
4
HBD
157.4
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.22
IC50 1 meas. best 7.51
Kd 1 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenylate cyclase type 1 CHEMBL2899 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Adenylate cyclase type 1 CHEMBL3549 | Kd | 7.47 | 7.47 | 34.0 | 1 |
| Adenylate cyclase type 1 CHEMBL2899 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenylate cyclase type 1 | IC50 | = | 31.0 | nM | 7.51 | Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1 | 8709105 |
| Adenylate cyclase type 1 | Kd | = | 34.0 | nM | 7.47 | Displacement of [125I]6-IHPP-Fsk from adenylate cyclase of bovine brain membrane | 1956039 |
| Adenylate cyclase type 1 | EC50 | = | 600.0 | nM | 6.22 | 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 |
| 1956039 | 10.1021/jm00115a009 | Adenylate cyclase type 1 | 1 |
| 1956039 | 10.1021/jm00115a009 | Solute carrier family 2, facilitated glucose transporter member 1 | 1 |
Data from ChEMBL 36 via Core Engine