Compound Detail
CHEMBL5276702
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N=C(N)NCCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL5276702 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMGAEZZLIPARFA-XHBZVTFFSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
974.2
MW (Da)
-2.75
ALogP
13
HBA
15
HBD
396.6
PSA (Ų)
0.02
QED
3
Ro5 Violations
24
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.04 | 9.04 | 0.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.75 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.91 | nM | 9.04 | 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 |
| 26859603 | 10.1021/acs.jmedchem.5b00911 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine