Compound Detail
CHEMBL4577466
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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)OCCSSCCCN[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4577466 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGTZCKMQAPWPLZ-QEPQOYNMSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1913.5
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.25
Ki 1 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Somatostatin receptor type 2 CHEMBL1804 | Ki | 9.59 | 9.59 | 0.3 | 1 |
| NCI-H524 CHEMBL2366342 | IC50 | 6.25 | 6.04 | 560.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Somatostatin receptor type 2 | Ki | = | 0.26 | nM | 9.59 | Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell mem... | 30735385 |
| NCI-H524 | IC50 | = | 560.0 | nM | 6.25 | Cytotoxicity in human NCI-H524 cells pre-incubated for 2 hrs in presence of 100 ... | 30735385 |
| NCI-H524 | IC50 | = | 1473.0 | nM | 5.83 | Cytotoxicity in human NCI-H524 cells pre-incubated for 2 hrs followed by compoun... | 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