Compound Detail
CHEMBL3623127
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CCS(=O)(=O)N[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3623127 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYNANJUKEMCYEQ-GVYRHCHYSA-N |
2
Targets
3
Activities
2
Assay Types
19
PK Parameters
17
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
1.94
ALogP
6
HBA
1
HBD
116.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Ki 1 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 6.82 | 6.82 | 153.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 18434.09 | ng.hr.mL-1 | Mus musculus |
| AUC | 34935.19 | ng.hr.mL-1 | Mus musculus |
| AUC | 14945.28 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 19094.13 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 48136.07 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 75527.89 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 4.5 | mL.min-1.kg-1 | Mus musculus |
| CL | 6.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.35 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 94.7 | % | Mus musculus |
| F | 63.9 | % | Rattus norvegicus |
| F | 79.0 | % | Canis lupus familiaris |
| Fu | 0.148 | - | Mus musculus |
| Fu | 0.106 | - | Rattus norvegicus |
| Fu | 0.165 | - | Canis lupus familiaris |
| Fu | 0.104 | - | Homo sapiens |
| T1/2 | 2.4 | hr | Mus musculus |
| T1/2 | 3.7 | hr | Rattus norvegicus |
| T1/2 | 21.8 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | Ki | = | 1.7 | nM | 8.77 | Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after ... | 26288692 |
| Androgen receptor | IC50 | = | 16.0 | nM | 7.8 | Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as i... | 26288692 |
| LNCaP | IC50 | = | 153.0 | nM | 6.82 | Cytotoxicity against human LNCAP cells | 26288692 |
Literature References
Data from ChEMBL 36 via Core Engine