Compound Detail
CHEMBL5558402
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CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCNc1ccc(F)c2ncccc12
Basic Information
| ChEMBL ID | CHEMBL5558402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMRZVTDYXXBISG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
11
PK Parameters
7
Publications
0
Known Names
Molecular Properties
485.4
MW (Da)
4.92
ALogP
5
HBA
1
HBD
89.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.05
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3061.2 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2874.5 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3470.8 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2919.4 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 30.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 11.9 | % | Rattus norvegicus |
| MRT | 4.1 | hr | Rattus norvegicus |
| MRT | 4.1 | hr | Rattus norvegicus |
| T1/2 | 4.779 | hr | Mus musculus |
| T1/2 | 2.2 | hr | Rattus norvegicus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CWR22R | IC50 | = | 900.0 | nM | 6.05 | Antiproliferative activity against AR/AR-V7 positive human 22Rv1 cells assessed ... | 38512060 |
| LNCaP | IC50 | = | 1400.0 | nM | 5.85 | Antiproliferative activity against human LNCaP cells assessed as inhibition of c... | 38512060 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38512060 | 10.1021/acs.jmedchem.3c02177 | Unchecked | 24 |
| 38512060 | 10.1021/acs.jmedchem.3c02177 | ADMET | 21 |
| 38512060 | 10.1021/acs.jmedchem.3c02177 | Androgen receptor | 17 |
| 38512060 | 10.1021/acs.jmedchem.3c02177 | CWR22R | 15 |
| 38512060 | 10.1021/acs.jmedchem.3c02177 | DU-145 | 1 |
| 38512060 | 10.1021/acs.jmedchem.3c02177 | LNCaP | 1 |
| 38512060 | 10.1021/acs.jmedchem.3c02177 | L02 | 1 |
Data from ChEMBL 36 via Core Engine