Compound Detail
CHEMBL4584764
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COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
Basic Information
| ChEMBL ID | CHEMBL4584764 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMHKLMZIAGFWMY-FQKBXTFRSA-N |
2
Targets
3
Activities
2
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1814.6
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Ki 1 meas. best 10.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Somatostatin receptor type 2 CHEMBL1804 | Ki | 10.82 | 10.82 | 0.0 | 1 |
| NCI-H524 CHEMBL2366342 | IC50 | 8.1 | 7.04 | 8.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1395.46 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 1.09 | ml/kg.min | Canis lupus familiaris |
| Cmax | 867.0 | nM | Canis lupus familiaris |
| T1/2 | 0.9467 | hr | - |
| T1/2 | 1.38 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Somatostatin receptor type 2 | Ki | = | 0.015 | nM | 10.82 | Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell mem... | 30735385 |
| NCI-H524 | IC50 | = | 8.0 | nM | 8.1 | Cytotoxicity in human NCI-H524 cells pre-incubated for 2 hrs followed by compoun... | 30735385 |
| NCI-H524 | IC50 | = | 1041.0 | nM | 5.98 | 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 | ADMET | 5 |
| 30735385 | 10.1021/acs.jmedchem.8b02036 | NCI-H524 | 2 |
| 30735385 | 10.1021/acs.jmedchem.8b02036 | Somatostatin receptor type 2 | 1 |
| 30735385 | 10.1021/acs.jmedchem.8b02036 | No relevant target | 1 |
| 30735385 | 10.1021/acs.jmedchem.8b02036 | NCI-H69 | 1 |
Data from ChEMBL 36 via Core Engine