Compound Detail
CHEMBL401978
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CC(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)O[C@@H](C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]5[C@]6(OC(C)=O)CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(C)=O)C(=C3C)C4(C)C)[C@@H](NC(=O)c3ccccc3)c3ccccc3)cc2)C(C)C)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL401978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVQRRUNRIRCUDE-UJVRCKCDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
2875.3
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SJSA-1 CHEMBL2366298 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SJSA-1 | IC50 | = | 1.1 | nM | 8.96 | Cytotoxicity against human SJSA1 cells expressing GRP78 after 6 hrs by MTT assay | 18243696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18243696 | 10.1016/j.bmcl.2008.01.060 | SJSA-1 | 2 |
Data from ChEMBL 36 via Core Engine