Compound Detail
CHEMBL3354576
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CCOC)CC(=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 | CHEMBL3354576 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJVNZTVLLAAHAG-FRGVEXLJSA-N |
4
Targets
4
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
992.2
MW (Da)
-3.32
ALogP
14
HBA
11
HBD
382.7
PSA (Ų)
0.06
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.8
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | EC50 | 9.8 | 9.8 | 0.2 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | EC50 | 7.28 | 7.28 | 52.0 | 1 |
| Vasopressin V1b receptor CHEMBL1921 | EC50 | 6.08 | 6.08 | 830.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | IC50 | 6.0 | 6.0 | 990.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 22.0 | 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 | = | 0.16 | nM | 9.8 | Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hr... | 24874785 |
| Vasopressin V2 receptor | EC50 | = | 52.0 | nM | 7.28 | Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs b... | 24874785 |
| Vasopressin V1b receptor | EC50 | = | 830.0 | nM | 6.08 | Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs ... | 24874785 |
| Vasopressin V1a receptor | IC50 | = | 990.0 | nM | 6.0 | Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 ... | 24874785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24874785 | 10.1021/jm500365s | Unchecked | 3 |
| 24874785 | 10.1021/jm500365s | Vasopressin V2 receptor | 2 |
| 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