Compound Detail
CHEMBL3354595
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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3354595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHAXUNULWVZJGM-NIFJBHDKSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1042.2
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | EC50 | 10.4 | 10.4 | 0.0 | 1 |
| Vasopressin V1b receptor CHEMBL1921 | EC50 | 7.04 | 7.04 | 91.0 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 58.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | EC50 | = | 0.04 | nM | 10.4 | Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hr... | 24874785 |
| Vasopressin V1b receptor | EC50 | = | 91.0 | nM | 7.04 | Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs ... | 24874785 |
| Vasopressin V2 receptor | EC50 | = | 140.0 | nM | 6.85 | Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs b... | 24874785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24874785 | 10.1021/jm500365s | Vasopressin V1b receptor | 4 |
| 24874785 | 10.1021/jm500365s | Vasopressin V1a receptor | 3 |
| 24874785 | 10.1021/jm500365s | Unchecked | 3 |
| 24874785 | 10.1021/jm500365s | Vasopressin V2 receptor | 2 |
| 24874785 | 10.1021/jm500365s | Oxytocin receptor | 1 |
| 24874785 | 10.1021/jm500365s | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine