Compound Detail
CHEMBL110686
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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)NCCN=C=S)[C@@]2(C)O1
Basic Information
| ChEMBL ID | CHEMBL110686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVJKHTANQSKZOE-PNUNPAGSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
1.79
ALogP
9
HBA
4
HBD
137.7
PSA (Ų)
0.20
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenylate cyclase type 1 CHEMBL3549 | Kd | 6.96 | 6.96 | 110.0 | 1 |
| Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535 | Kd | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenylate cyclase type 1 | Kd | = | 110.0 | nM | 6.96 | Binding activity against Adenylate cyclase in bovine brain membrane using [125I]... | 1956039 |
| Solute carrier family 2, facilitated glucose transporter member 1 | Kd | = | 500.0 | nM | 6.3 | Binding activity against Glucose transporter in human erythrocyte membrane using... | 1956039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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