Compound Detail
CHEMBL458084
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Basic Information
| ChEMBL ID | CHEMBL458084 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MENRRRXHFQYXDW-DGCLKSJQSA-N |
1
Targets
4
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names
Molecular Properties
269.3
MW (Da)
3.60
ALogP
2
HBA
1
HBD
44.0
PSA (Ų)
0.85
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 7.58 | 7.3575 | 26.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 350.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 40.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| T1/2 | 0.06667 | hr | Rattus norvegicus |
| T1/2 | 2.6 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 26.0 | nM | 7.58 | Binding affinity to human Androgen receptor | 35786895 |
| Androgen receptor | IC50 | = | 37.0 | nM | 7.43 | Displacement of [3H]dihydrotestosterone from human androgen receptor expressed i... | 18921992 |
| Androgen receptor | IC50 | = | 43.0 | nM | 7.37 | Antagonist activity against human androgen receptor expressed in human MDA-MB-45... | 18921992 |
| Androgen receptor | IC50 | = | 90.0 | nM | 7.05 | Antagonist activity at Androgen receptor in human MDA-kb2 cells | 35786895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18921992 | 10.1021/jm8009316 | Canis familiaris | 3 |
| 18921992 | 10.1021/jm8009316 | Androgen receptor | 2 |
| 18921992 | 10.1021/jm8009316 | Liver microsomes | 2 |
| 18921992 | 10.1021/jm8009316 | Syrian golden hamster | 2 |
| 35786895 | 10.1021/acs.jmedchem.2c00716 | Androgen receptor | 2 |
| - | 10.6019/CHEMBL5724709 | HEK-293T | 2 |
| - | 10.6019/CHEMBL5724709 | U2OS | 2 |
| - | 10.6019/CHEMBL5724709 | Fibroblast | 2 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| 35786895 | 10.1021/acs.jmedchem.2c00716 | Unchecked | 1 |
| 18921992 | 10.1021/jm8009316 | NIH3T3 | 1 |
| 18921992 | 10.1021/jm8009316 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine