Compound Detail
CHEMBL5612253
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CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCCN(C)C(=O)OC(C)(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL5612253 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMDWXGWKGUOMOF-KVEFUIBJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
917.2
MW (Da)
5.46
ALogP
10
HBA
3
HBD
187.4
PSA (Ų)
0.10
QED
2
Ro5 Violations
26
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2058 CHEMBL613503 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2058 | IC50 | = | 1.0 | nM | 9.0 | Cytotoxicity against human A2058 cells assessed as inhibition of cell growth inc... | 39068862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39068862 | 10.1016/j.ejmech.2024.116709 | A2058 | 1 |
Data from ChEMBL 36 via Core Engine