Compound Detail
CHEMBL257988
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O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@@H](C(F)(F)F)N3CC(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL257988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRLFPURXVGRESW-NSHDSACASA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
420.2
MW (Da)
4.24
ALogP
3
HBA
1
HBD
45.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.38
IC50 1 meas. best 7.47
Ki 1 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| Androgen receptor CHEMBL1871 | EC50 | 7.38 | 7.38 | 42.0 | 1 |
| Androgen receptor CHEMBL1871 | Ki | 6.55 | 6.55 | 281.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 34.0 | nM | 7.47 | Antagonist activity at human androgen receptor in CV1 cells by transcriptional a... | 18400499 |
| Androgen receptor | EC50 | = | 42.0 | nM | 7.38 | Agonist activity at human androgen receptor in CV1 cells by transcriptional acti... | 18400499 |
| Androgen receptor | Ki | = | 281.0 | nM | 6.55 | Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells | 18400499 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18400499 | 10.1016/j.bmcl.2008.03.062 | Androgen receptor | 5 |
Data from ChEMBL 36 via Core Engine