Compound Detail
CHEMBL4634725
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CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@H](CO)C(=O)N4)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC3=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL4634725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COLNTPYQZNWVBK-WFSGIHPYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
3115.7
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HUVEC CHEMBL613979 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Erythrocyte CHEMBL4296518 | IC50 | 4.96 | 4.96 | 11100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HUVEC | IC50 | = | 400.0 | nM | 6.4 | Cytotoxicty against HUVEC after 24 hrs by MTT assay | 32437150 |
| PC-3 | IC50 | = | 500.0 | nM | 6.3 | Cytotoxicty against human PC3 cells after 24 hrs by MTT assay | 32437150 |
| HeLa | IC50 | = | 500.0 | nM | 6.3 | Cytotoxicty against human HeLa cells after 24 hrs by MTT assay | 32437150 |
| Erythrocyte | IC50 | = | 11100.0 | nM | 4.96 | Hemolytic activity in human red blood cells after 1 hr | 32437150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32437150 | 10.1021/acs.jnatprod.9b01218 | PC-3 | 1 |
| 32437150 | 10.1021/acs.jnatprod.9b01218 | HeLa | 1 |
| 32437150 | 10.1021/acs.jnatprod.9b01218 | HUVEC | 1 |
| 32437150 | 10.1021/acs.jnatprod.9b01218 | Erythrocyte | 1 |
Data from ChEMBL 36 via Core Engine