Compound Detail
CHEMBL4575530
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CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(=O)OCCSSC[C@H](NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](N)Cc4ccccc4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)C(N)=O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C
Basic Information
| ChEMBL ID | CHEMBL4575530 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGQSYFCEHXEPSG-BOZVYBBPSA-N |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1988.4
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
EC50 1 meas. best 7.96
Ki 1 meas. best 9.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Somatostatin receptor type 2 CHEMBL1804 | Ki | 9.01 | 9.01 | 1.0 | 1 |
| NCI-H524 CHEMBL2366342 | IC50 | 8.15 | 8.0 | 7.0 | 2 |
| Somatostatin receptor type 2 CHEMBL1804 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Somatostatin receptor type 2 | Ki | = | 0.97 | nM | 9.01 | Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell mem... | 30735385 |
| NCI-H524 | IC50 | = | 7.0 | nM | 8.15 | Cytotoxicity in human NCI-H524 cells pre-incubated for 2 hrs followed by compoun... | 30735385 |
| Somatostatin receptor type 2 | EC50 | = | 11.0 | nM | 7.96 | Binding affinity to human SSTR2 expressed in CHO-K1 cells assessed as induction ... | 30735385 |
| NCI-H524 | IC50 | = | 14.0 | nM | 7.85 | Cytotoxicity in human NCI-H524 cells pre-incubated for 2 hrs in presence of 100 ... | 30735385 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30735385 | 10.1021/acs.jmedchem.8b02036 | Somatostatin receptor type 2 | 2 |
| 30735385 | 10.1021/acs.jmedchem.8b02036 | NCI-H524 | 2 |
Data from ChEMBL 36 via Core Engine