Compound Detail
CHEMBL4581646
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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](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCCSSC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4581646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGHKAWSOJYADJD-XLNLLFMHSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1870.4
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.9
Ki 1 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Somatostatin receptor type 2 CHEMBL1804 | Ki | 9.74 | 9.74 | 0.2 | 1 |
| NCI-H524 CHEMBL2366342 | IC50 | 5.9 | 5.875 | 1258.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Somatostatin receptor type 2 | Ki | = | 0.18 | nM | 9.74 | Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell mem... | 30735385 |
| NCI-H524 | IC50 | = | 1258.0 | nM | 5.9 | Cytotoxicity in human NCI-H524 cells pre-incubated for 2 hrs followed by compoun... | 30735385 |
| NCI-H524 | IC50 | = | 1427.0 | nM | 5.85 | 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 | NCI-H524 | 2 |
| 30735385 | 10.1021/acs.jmedchem.8b02036 | Somatostatin receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine