Compound Detail
CHEMBL4076351
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C[C@]12CCC(=O)O[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)N(Cc3ccccc3)Cc3ccccc3)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4076351 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIJLYDFONVWVPH-HWDYUDNHSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
499.7
MW (Da)
6.78
ALogP
3
HBA
0
HBD
46.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL3072 | IC50 | 4.77 | 4.77 | 16840.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 4.53 | 4.53 | 29780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 16840.0 | nM | 4.77 | Displacement of fluormone-AL Green from recombinant rat His-tagged/GST-fused and... | 28757062 |
| LNCaP | IC50 | = | 29780.0 | nM | 4.53 | Cytotoxicity against human LNCAP cells after 48 hrs by MTT assay | 28757062 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28757062 | 10.1016/j.bmcl.2017.05.078 | Unchecked | 2 |
| 28757062 | 10.1016/j.bmcl.2017.05.078 | Androgen receptor | 2 |
| 28757062 | 10.1016/j.bmcl.2017.05.078 | LNCaP | 2 |
| 28757062 | 10.1016/j.bmcl.2017.05.078 | PC-3 | 2 |
Data from ChEMBL 36 via Core Engine