Compound Detail
CHEMBL3249156
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CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(C)(C)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3249156 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKIJDBDQGBFBFJ-KLMJERDXSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1068.3
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 5 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | Kd | 7.82 | 7.82 | 15.1 | 3 |
| NON-PROTEIN TARGET CHEMBL3879801 | Kd | 7.23 | 7.23 | 58.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | Kd | = | 15.14 | nM | 7.82 | Antivasopressor activity in iv dosed phenoxybenzamine treated rat assessed as an... | 628009 |
| Rattus norvegicus | Kd | = | 15.14 | nM | 7.82 | Antivasopressor activity in iv dosed phenoxybenzamine-treated rat assessed as in... | 926126 |
| Rattus norvegicus | Kd | = | 15.14 | nM | 7.82 | Antivasopressor activity in iv dosed phenoxybenzamine treated rat assessed as in... | 722751 |
| NON-PROTEIN TARGET | Kd | = | 58.88 | nM | 7.23 | Antioxytocic activity in rat uterus assessed as antagonist activity on oxytocin-... | 628009 |
| NON-PROTEIN TARGET | Kd | = | 58.88 | nM | 7.23 | Antioxytocic activity in Sherman albino rat uterus assessed as inhibition of oxy... | 926126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 926126 | 10.1021/jm00219a026 | Rattus norvegicus | 7 |
| 628009 | 10.1021/jm00201a019 | Rattus norvegicus | 2 |
| 722751 | 10.1021/jm00207a002 | Rattus norvegicus | 2 |
| 628009 | 10.1021/jm00201a019 | NON-PROTEIN TARGET | 1 |
| 926126 | 10.1021/jm00219a026 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine