Compound Detail
CHEMBL559431
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CO[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@@]5(CC(C)=C4C[C@@H]32)O[C@@H]2C[C@H](C)CN[C@H]2[C@H]5C)C1
Basic Information
| ChEMBL ID | CHEMBL559431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHQNTVJJVVOJQL-WWGOJCOQSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
441.7
MW (Da)
6.13
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.50
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alkaline phosphatase, germ cell type CHEMBL3402 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
| Molecular identity unknown CHEMBL612546 | EC50 | 6.75 | 6.75 | 180.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alkaline phosphatase, germ cell type | EC50 | = | 60.0 | nM | 7.22 | Alkaline Phosphatase Assay: C3H10T1/2 cells were plated in 96 wells with a densi... | - |
| Molecular identity unknown | EC50 | = | 180.0 | nM | 6.75 | Inhibition of HedgeHog pathway in mouse C3H10T1/2 cells assessed as inhibition o... | 19522463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19522463 | 10.1021/jm900305z | Liver microsomes | 1 |
| 19522463 | 10.1021/jm900305z | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine