Compound Detail
CHEMBL4127791
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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2ccccc2CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4127791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFLOUMLKTQRCOG-HKITYUSYSA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1096.3
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.53
Ki 2 meas. best 7.16
IC50 1 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 7.16 | 7.16 | 69.0 | 1 |
| Oxytocin receptor CHEMBL2049 | Ki | 6.66 | 6.66 | 220.0 | 1 |
| Oxytocin receptor CHEMBL2049 | EC50 | 6.53 | 6.53 | 294.0 | 1 |
| Vasopressin V1b receptor CHEMBL1921 | EC50 | 5.08 | 5.08 | 8302.0 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | EC50 | 4.97 | 4.97 | 10764.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | IC50 | = | 35.0 | nM | 7.46 | Antagonist activity at human liver vasopressin V1a receptor expressed in CHO cel... | 29602673 |
| Vasopressin V1a receptor | Ki | = | 69.0 | nM | 7.16 | Displacement of [3H]AVP from human liver vasopressin V1a receptor expressed in H... | 29602673 |
| Oxytocin receptor | Ki | = | 220.0 | nM | 6.66 | Displacement of [3H]OT from human mammary gland oxytocin receptor expressed in H... | 29602673 |
| Oxytocin receptor | EC50 | = | 294.0 | nM | 6.53 | Agonist activity at human mammary gland oxytocin receptor expressed in CHO cells... | 29602673 |
| Vasopressin V1b receptor | EC50 | = | 8302.0 | nM | 5.08 | Agonist activity at human vasopressin V1b receptor expressed in CHO cells assess... | 29602673 |
| Vasopressin V2 receptor | EC50 | = | 10764.0 | nM | 4.97 | Agonist activity at human kidney vasopressin V2 receptor expressed in CHO cells ... | 29602673 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29602673 | 10.1016/j.bmc.2018.03.019 | Unchecked | 4 |
| 29602673 | 10.1016/j.bmc.2018.03.019 | Vasopressin V1a receptor | 3 |
| 29602673 | 10.1016/j.bmc.2018.03.019 | Vasopressin V1b receptor | 3 |
| 29602673 | 10.1016/j.bmc.2018.03.019 | Vasopressin V2 receptor | 3 |
| 29602673 | 10.1016/j.bmc.2018.03.019 | Oxytocin receptor | 3 |
Data from ChEMBL 36 via Core Engine