Compound Detail
CHEMBL4868501
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C[C@](O)(Cn1cc(-c2ccc(F)cc2)nn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL4868501 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEJFTOLGXGYZNB-IBGZPJMESA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
433.4
MW (Da)
3.36
ALogP
6
HBA
2
HBD
103.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 6.6 | 6.54 | 251.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.417 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 251.0 | nM | 6.6 | Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... | - |
| Androgen receptor | IC50 | = | 251.0 | nM | 6.6 | Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... | - |
| Androgen receptor | IC50 | = | 383.0 | nM | 6.42 | Antagonist activity at human androgen receptor expressed in HEK-293 cells harbor... | 34269581 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34269581 | 10.1021/acs.jmedchem.1c00439 | Androgen receptor | 12 |
| 34269581 | 10.1021/acs.jmedchem.1c00439 | ADMET | 6 |
| 34269581 | 10.1021/acs.jmedchem.1c00439 | MR49F | 2 |
| 34269581 | 10.1021/acs.jmedchem.1c00439 | LNCaP | 1 |
| 34269581 | 10.1021/acs.jmedchem.1c00439 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine