Compound Detail
CHEMBL5613681
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CCCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)C)c1nc(C(=O)N[C@@H](Cc2ccc(N)cc2)C[C@H](C)C(=O)O)c(CCOCc2ccccc2)s1
Basic Information
| ChEMBL ID | CHEMBL5613681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXMMIBZFTGPMOX-MLSWCEMSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
863.2
MW (Da)
6.90
ALogP
10
HBA
4
HBD
176.4
PSA (Ų)
0.05
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-BR-3 CHEMBL613834 | IC50 | 10.4 | 10.4 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 0.04 | nM | 10.4 | Cytotoxicity against human SK-BR-3 cells incubated for 4 to 7 days hrs by CellTi... | 39068862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39068862 | 10.1016/j.ejmech.2024.116709 | SK-BR-3 | 1 |
Data from ChEMBL 36 via Core Engine