Compound Detail
CHEMBL4061869
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Cc1ccc(NC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5OC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
Basic Information
| ChEMBL ID | CHEMBL4061869 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAQMSMBEUFHGLI-BJWOPKJYSA-N |
3
Targets
4
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
409.6
MW (Da)
5.50
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.66
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 4.58 | 4.58 | 26470.0 | 1 |
| Androgen receptor CHEMBL3072 | IC50 | 4.32 | 4.32 | 47610.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 52.49 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 54.11 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 16.82 | nM | Rattus norvegicus |
| T1/2 | 4.74 | hr | Rattus norvegicus |
| Tmax | 3.83 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 270.0 | nM | 6.57 | Inhibition of rat liver 5alpha-reductase using testosterone as substrate incubat... | 28757062 |
| LNCaP | IC50 | = | 26470.0 | nM | 4.58 | Cytotoxicity against human LNCAP cells after 48 hrs by MTT assay | 28757062 |
| Androgen receptor | IC50 | = | 47610.0 | nM | 4.32 | Displacement of fluormone-AL Green from recombinant rat His-tagged/GST-fused and... | 28757062 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28757062 | 10.1016/j.bmcl.2017.05.078 | Rattus norvegicus | 5 |
| 28757062 | 10.1016/j.bmcl.2017.05.078 | Unchecked | 3 |
| 28757062 | 10.1016/j.bmcl.2017.05.078 | Androgen receptor | 2 |
| 28757062 | 10.1016/j.bmcl.2017.05.078 | LNCaP | 2 |
| 28757062 | 10.1016/j.bmcl.2017.05.078 | PC-3 | 2 |
| 28757062 | 10.1016/j.bmcl.2017.05.078 | Plasma | 2 |
Data from ChEMBL 36 via Core Engine