Compound Detail
CHEMBL4848581
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CC(C)NC(=O)c1cccc2nc(-c3cn(COP(=O)([O-])[O-])c4c(F)c(F)c(F)cc34)ccc12.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL4848581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OADNWDUZANEWSZ-UHFFFAOYSA-L |
| Parent Compound | CHEMBL5028053 |
| Active Moiety | CHEMBL5028053 |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
493.4
MW (Da)
4.48
ALogP
5
HBA
3
HBD
113.7
PSA (Ų)
0.27
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 6.18 | 6.18 | 660.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 861203.82 | ng.hr.mL-1 | Mus musculus |
| Cmax | 21600.0 | nM | Mus musculus |
| T1/2 | 2.9 | hr | Mus musculus |
| Tmax | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 660.0 | nM | 6.18 | Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARR... | 34661404 |
| Androgen receptor | IC50 | = | 660.0 | nM | 6.18 | Antagonist activity at Androgen receptor in human LNCaP cells assessed as inhibi... | 35786895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34661404 | 10.1021/acs.jmedchem.1c00681 | ADMET | 12 |
| 34661404 | 10.1021/acs.jmedchem.1c00681 | LNCaP | 2 |
| 34661404 | 10.1021/acs.jmedchem.1c00681 | Androgen receptor | 1 |
| 35786895 | 10.1021/acs.jmedchem.2c00716 | Androgen receptor | 1 |
Data from ChEMBL 36 via Core Engine