Compound Detail
CHEMBL406184
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CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL406184 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDFJYGJKEXYVCG-RNGNQRBOSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1136.4
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 7 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | Kd | 8.38 | 8.04 | 4.2 | 5 |
| Vasopressin V1 receptor CHEMBL2095221 | Kd | 8.22 | 8.22 | 6.0 | 1 |
| Vasopressin V2 receptor CHEMBL3766 | Kd | 7.81 | 7.81 | 15.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | Kd | = | 4.169 | nM | 8.38 | Antioxytoxic activity in vitro in isolated uteri from estrogen pretreated rats s... | 2913298 |
| Rattus norvegicus | Kd | = | 4.786 | nM | 8.32 | Antioxytoxic activity in vitro in isolated uteri from estrogen pretreated rats s... | 2913298 |
| Vasopressin V1 receptor | Kd | = | 6.026 | nM | 8.22 | pA2 value was determined for Vasopressin V1 receptor antagonistic activity in vi... | 2231609 |
| Rattus norvegicus | Kd | = | 6.026 | nM | 8.22 | Antivasopressor activity in vivo in phenoxybenzamine pre-treated rats. | 2913298 |
| Vasopressin V2 receptor | Kd | = | 15.49 | nM | 7.81 | Vasopressin V2 receptor antagonistic activity in vivo in anesthetized rats | 2231609 |
| Rattus norvegicus | Kd | = | 15.49 | nM | 7.81 | Antiantidiuretic activity in vivo in hydrated rats under ethanol anaesthesia. | 2913298 |
| Rattus norvegicus | Kd | = | 33.88 | nM | 7.47 | Antioxytocic potencies (change in interuterine pressure) in vivo in estrogen pre... | 2913298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2913298 | 10.1021/jm00122a016 | Rattus norvegicus | 8 |
| 2231609 | 10.1021/jm00173a027 | Vasopressin V2 receptor | 3 |
| 2231609 | 10.1021/jm00173a027 | Vasopressin V1 receptor | 2 |
Data from ChEMBL 36 via Core Engine