Compound Detail
CHEMBL197595
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C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(C(F)(F)F)nc1
Basic Information
| ChEMBL ID | CHEMBL197595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKMJQRRLCJXPOK-QWHCGFSZSA-N |
3
Targets
7
Activities
2
Assay Types
12
PK Parameters
7
Publications
0
Known Names
Molecular Properties
471.4
MW (Da)
5.12
ALogP
4
HBA
1
HBD
72.3
PSA (Ų)
0.62
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.34
IC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | Ki | 8.34 | 8.34 | 4.6 | 2 |
| Androgen receptor CHEMBL3072 | Ki | 8.21 | 8.21 | 6.2 | 2 |
| Androgen receptor CHEMBL1871 | IC50 | 6.96 | 6.96 | 110.0 | 2 |
| Progesterone receptor CHEMBL2596 | Ki | 5.48 | 5.48 | 3300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 21952.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 43215.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2582.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.138 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.217 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | - | - | Rattus norvegicus |
| Cmax | 1489.15 | nM | Rattus norvegicus |
| Cmax | 3311.34 | nM | Rattus norvegicus |
| Cmax | 203.64 | nM | Rattus norvegicus |
| T1/2 | 12.5 | hr | Rattus norvegicus |
| T1/2 | 11.2 | hr | Rattus norvegicus |
| T1/2 | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | Ki | = | 4.6 | nM | 8.34 | Inhibition of human AR | 16420057 |
| Androgen receptor | Ki | = | 4.6 | nM | 8.34 | Binding affinity to human Androgen receptor | 35786895 |
| Androgen receptor | Ki | = | 6.2 | nM | 8.21 | Inhibition of rat AR | 16420057 |
| Androgen receptor | Ki | = | 6.2 | nM | 8.21 | Binding affinity to rat Androgen receptor | 35786895 |
| Androgen receptor | IC50 | = | 110.0 | nM | 6.96 | Inhibition of AR mediated transcriptional activation using reporter assay | 16420057 |
| Androgen receptor | IC50 | = | 110.0 | nM | 6.96 | Antagonist activity at human Androgen receptor measured by AR-mediated transcrip... | 35786895 |
| Progesterone receptor | Ki | = | 3300.0 | nM | 5.48 | Inhibition of rat PR | 16420057 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16420057 | 10.1021/jm050293c | Rattus norvegicus | 14 |
| 16420057 | 10.1021/jm050293c | Androgen receptor | 3 |
| 35786895 | 10.1021/acs.jmedchem.2c00716 | Androgen receptor | 3 |
| 35786895 | 10.1021/acs.jmedchem.2c00716 | Rattus norvegicus | 2 |
| 16420057 | 10.1021/jm050293c | Progesterone receptor | 1 |
| 16420057 | 10.1021/jm050293c | Glucocorticoid receptor | 1 |
| 16420057 | 10.1021/jm050293c | Estrogen receptor | 1 |
Data from ChEMBL 36 via Core Engine