Compound Detail
CHEMBL183173
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CN1C(=O)C2C=CC1[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)[C@H]21
Basic Information
| ChEMBL ID | CHEMBL183173 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWUASRQQAQTHGV-ULNHQPMUSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
377.4
MW (Da)
1.88
ALogP
5
HBA
0
HBD
100.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.2
Ki 1 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | Ki | 6.94 | 6.94 | 115.0 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 6.2 | 5.5533 | 631.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | Ki | = | 115.0 | nM | 6.94 | Binding affinity for mutant T877A Androgen receptor in human LNCaP cells | 15603938 |
| Androgen receptor | IC50 | = | 631.0 | nM | 6.2 | Inhibition of mutant T877A Androgen receptor in human LNCaP cells | 15603938 |
| Androgen receptor | IC50 | = | 4030.0 | nM | 5.39 | Inhibition of androgen receptor in human MDA-453 cells | 15603938 |
| Androgen receptor | IC50 | = | 8460.0 | nM | 5.07 | Inhibition of androgen dependent human prostate cancer cell MDA-MB-PCa2b prolife... | 15603938 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15603938 | 10.1016/j.bmcl.2004.10.085 | Androgen receptor | 5 |
Data from ChEMBL 36 via Core Engine