Compound Detail
CHEMBL3354583
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CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL3354583 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQQQXQVWMJKXNQ-UNGLXHEOSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
974.2
MW (Da)
-1.87
ALogP
12
HBA
10
HBD
353.3
PSA (Ų)
0.06
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.64
IC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | EC50 | 9.64 | 9.64 | 0.2 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | EC50 | = | 0.23 | nM | 9.64 | Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hr... | 24874785 |
| Vasopressin V1a receptor | IC50 | = | 300.0 | nM | 6.52 | Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 ... | 24874785 |
| Vasopressin V2 receptor | EC50 | = | 2000.0 | nM | 5.7 | 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 V2 receptor | 4 |
| 24874785 | 10.1021/jm500365s | Unchecked | 3 |
| 24874785 | 10.1021/jm500365s | Vasopressin V1a receptor | 2 |
| 24874785 | 10.1021/jm500365s | Vasopressin V1b receptor | 2 |
| 24874785 | 10.1021/jm500365s | Oxytocin receptor | 1 |
| 24874785 | 10.1021/jm500365s | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine