Compound Detail
CHEMBL4105484
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[2H]C([2H])([2H])NC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
Basic Information
| ChEMBL ID | CHEMBL4105484 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJBWBFZLDZWPHF-FIBGUPNXSA-N |
| Parent Compound | CHEMBL3183409 |
| Active Moiety | CHEMBL3183409 |
1
Targets
1
Activities
1
Assay Types
9
PK Parameters
3
Publications
0
Known Names
Molecular Properties
477.4
MW (Da)
3.53
ALogP
5
HBA
1
HBD
89.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 7.81 | 7.81 | 15.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 87840.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 28729.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 9383.38 | nM | Mus musculus |
| Cmax | 3554.37 | nM | Rattus norvegicus |
| MRT | 13.0 | hr | Rattus norvegicus |
| T1/2 | 32.3 | hr | Mus musculus |
| T1/2 | 8.9 | hr | Rattus norvegicus |
| Tmax | 4.0 | hr | Mus musculus |
| Tmax | 3.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 15.41 | nM | 7.81 | Displacement of [3H]-R1881 from AR in human LNCaP cells preincubated for 30 mins... | 28478926 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28478926 | 10.1016/j.bmcl.2017.04.071 | Rattus norvegicus | 5 |
| 28478926 | 10.1016/j.bmcl.2017.04.071 | Mus musculus | 4 |
| 28478926 | 10.1016/j.bmcl.2017.04.071 | Androgen receptor | 1 |
Data from ChEMBL 36 via Core Engine