Compound Detail
CHEMBL330022
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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL330022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWLPWFSRJAVSAY-NHMRECPWSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
964.1
MW (Da)
-3.32
ALogP
14
HBA
9
HBD
353.7
PSA (Ų)
0.07
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 7 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1 receptor CHEMBL2095221 | Kd | 8.7 | 8.7 | 2.0 | 1 |
| Rattus norvegicus CHEMBL376 | Kd | 8.6 | 8.0 | 2.5 | 4 |
| Oxytocin receptor CHEMBL2049 | Kd | 7.75 | 7.75 | 18.0 | 1 |
| Vasopressin V2 receptor CHEMBL2344 | Kd | 6.09 | 6.09 | 811.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1 receptor | Kd | = | 2.0 | nM | 8.7 | Inhibition of radioligand [3H]AVP binding to V1 receptor in rat liver plasma mem... | 7507528 |
| Rattus norvegicus | Kd | = | 2.512 | nM | 8.6 | In vitro antiuterotonic activity in rat oxytocic bioassay in the absence of Mg2+ | 7507528 |
| Rattus norvegicus | Kd | = | 6.31 | nM | 8.2 | In vitro antiuterotonic activity in rat oxytocic bioassay in the presence of 1 m... | 7507528 |
| Oxytocin receptor | Kd | = | 18.0 | nM | 7.75 | Inhibition of radioligand [3H]OT binding to oxytocin receptor (OT) in guinea pig... | 7507528 |
| Rattus norvegicus | Kd | = | 19.95 | nM | 7.7 | Inhibition of pressor response to exogenous AVP in the pitched rat preparation | 7507528 |
| Rattus norvegicus | Kd | = | 31.62 | nM | 7.5 | In vivo antiuterotonic activity in the rat uterotonic assay | 7507528 |
| Vasopressin V2 receptor | Kd | = | 811.0 | nM | 6.09 | Inhibition of radioligand [3H]AVP binding to V2 receptor in bovine kidney inner ... | 7507528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7507528 | 10.1021/jm00028a008 | Rattus norvegicus | 4 |
| 7507528 | 10.1021/jm00028a008 | Oxytocin receptor | 1 |
| 7507528 | 10.1021/jm00028a008 | Vasopressin V2 receptor | 1 |
| 7507528 | 10.1021/jm00028a008 | Vasopressin V1 receptor | 1 |
| 7507528 | 10.1021/jm00028a008 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine