Compound Detail
CHEMBL4876579
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N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCNCC4)cc3)C2=S)cc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4876579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJYQIDOKTISRPH-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
501.5
MW (Da)
4.16
ALogP
6
HBA
1
HBD
81.5
PSA (Ų)
0.63
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 6.84 | 6.73 | 145.0 | 2 |
| VCaP CHEMBL4296508 | IC50 | 6.51 | 6.51 | 306.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10400.0 | ng.hr.mL-1 | Mus musculus |
| CL | 8.3 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1170.0 | nM | Mus musculus |
| F | 49.0 | % | Mus musculus |
| T1/2 | 3.0 | hr | Mus musculus |
| T1/2 | 10.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 145.0 | nM | 6.84 | Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNC... | 33470111 |
| Androgen receptor | IC50 | = | 240.0 | nM | 6.62 | Antagonist activity at AR wild-type (unknown origin) transfected in human LNCAP ... | 33470111 |
| VCaP | IC50 | = | 306.0 | nM | 6.51 | Antiproliferative activity against human VCaP cells expressing wild-type androge... | 33470111 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33470111 | 10.1021/acs.jmedchem.0c01563 | ADMET | 18 |
| 33470111 | 10.1021/acs.jmedchem.0c01563 | Androgen receptor | 14 |
| 33470111 | 10.1021/acs.jmedchem.0c01563 | VCaP | 1 |
Data from ChEMBL 36 via Core Engine