Compound Detail
CHEMBL200129
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N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
Basic Information
| ChEMBL ID | CHEMBL200129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVZGEIYAIJCDDR-AEKIIXOMSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
971.1
MW (Da)
-1.26
ALogP
14
HBA
12
HBD
325.3
PSA (Ų)
0.07
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 9.06 | 9.06 | 0.9 | 2 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 8.0 | 8.0 | 9.9 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.2 | nM | 9.7 | Agonistic efficacy at rat mu opioid receptor by [35S]GTPgammaS binding assay | 16275086 |
| Mu-type opioid receptor | IC50 | = | 0.6 | nM | 9.22 | Displacement of [3H]DAMGO from mu opioid receptor | 16275086 |
| Delta-type opioid receptor | IC50 | = | 0.87 | nM | 9.06 | Displacement of [3H]DPDPE from delta opioid receptor | 16275086 |
| Delta-type opioid receptor | IC50 | = | 0.87 | nM | 9.06 | Agonistic efficacy at human delta opioid receptor by [35S]GTP-gammaS binding ass... | 16275086 |
| Delta-type opioid receptor | IC50 | = | 9.9 | nM | 8.0 | Activity at delta opioid receptor in mouse vas deferens | 16275086 |
| Mu-type opioid receptor | IC50 | = | 25.0 | nM | 7.6 | Activity at mu opioid receptor in longitudinal muscle myenteric plexus from guin... | 16275086 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16275086 | 10.1016/j.bmcl.2005.09.080 | Delta-type opioid receptor | 4 |
| 16275086 | 10.1016/j.bmcl.2005.09.080 | Mu-type opioid receptor | 4 |
Data from ChEMBL 36 via Core Engine