Compound Detail
CHEMBL5557418
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N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(CN5CCN(c6ccc(NC7CN(CCCF)C7)cc6)CC5)CC4)nn3)CC2)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL5557418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLXUOOSSWYKIDQ-NZLVZKABSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
744.4
MW (Da)
5.62
ALogP
10
HBA
2
HBD
112.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 8.17 | 7.29 | 6.8 | 2 |
| CWR22R CHEMBL612657 | IC50 | 5.29 | 5.29 | 5120.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.16 | 5.16 | 6860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 6.81 | nM | 8.17 | Binding affinity to human androgen receptor transfected in HEK293 cell membrane ... | 38626524 |
| Androgen receptor | IC50 | = | 393.98 | nM | 6.41 | Antagonist activity at androgen receptor (unknown origin) transfected in HEK293T... | 38626524 |
| CWR22R | IC50 | = | 5120.0 | nM | 5.29 | Antiproliferative activity against human 22Rv1 cells assessed as reduction in ce... | 38626524 |
| LNCaP | IC50 | = | 6860.0 | nM | 5.16 | Antiproliferative activity against human LNCaP cells assessed as reduction in ce... | 38626524 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38626524 | 10.1016/j.ejmech.2024.116400 | Androgen receptor | 8 |
| 38626524 | 10.1016/j.ejmech.2024.116400 | LNCaP | 3 |
| 38626524 | 10.1016/j.ejmech.2024.116400 | CWR22R | 3 |
Data from ChEMBL 36 via Core Engine