Compound Detail
CHEMBL5276375
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N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL5276375 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFAGDWHZWQEHDQ-MYTZRPOQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
888.1
MW (Da)
-0.91
ALogP
11
HBA
12
HBD
332.7
PSA (Ų)
0.03
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 60.0 | nM | 7.22 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 ... | 26859603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26859603 | 10.1021/acs.jmedchem.5b00911 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine