Compound Detail
CHEMBL5562164
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CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2[C@H]2CC[C@H](CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL5562164 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXJGNQXWKVPWMM-KEQSSBIPSA-N |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
863.0
MW (Da)
5.16
ALogP
12
HBA
1
HBD
149.2
PSA (Ų)
0.24
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.92
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 15472.0 | ng.hr.mL-1 | Mus musculus |
| CL | 1.7 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2.494 | ug.mL-1 | Mus musculus |
| F | 50.0 | % | Mus musculus |
| T1/2 | 2.8 | hr | Mus musculus |
| T1/2 | 2.6 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CWR22R | IC50 | = | 1.2 | nM | 8.92 | Antiproliferative activity against AR positive human 22Rv1 cells assessed inhibi... | 38530938 |
| LNCaP | IC50 | = | 1.6 | nM | 8.8 | Antiproliferative activity against AR positive human LNCaP cells assessed inhibi... | 38530938 |
| VCaP | IC50 | = | 2.0 | nM | 8.7 | Antiproliferative activity against AR positive human VCaP cells assessed inhibit... | 38530938 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38530938 | 10.1021/acs.jmedchem.3c01789 | ADMET | 20 |
| 38530938 | 10.1021/acs.jmedchem.3c01789 | Unchecked | 18 |
| 38530938 | 10.1021/acs.jmedchem.3c01789 | Protein cereblon/CREB-binding protein | 16 |
| 38530938 | 10.1021/acs.jmedchem.3c01789 | Protein cereblon/Histone acetyltransferase p300 | 16 |
| 38530938 | 10.1021/acs.jmedchem.3c01789 | Mus musculus | 8 |
| 38530938 | 10.1021/acs.jmedchem.3c01789 | VCaP | 6 |
| 38530938 | 10.1021/acs.jmedchem.3c01789 | CWR22R | 4 |
| 38530938 | 10.1021/acs.jmedchem.3c01789 | LNCaP | 3 |
Data from ChEMBL 36 via Core Engine