Compound Detail
CHEMBL3276119
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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[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 | CHEMBL3276119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBZUWPDBCILNBN-VNHOCEMUSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
974.1
MW (Da)
-2.80
ALogP
13
HBA
11
HBD
373.5
PSA (Ų)
0.08
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | EC50 | 8.19 | 7.77 | 6.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | EC50 | = | 6.5 | nM | 8.19 | Agonist activity at human V1b receptor expressed in CHO cells assessed as calciu... | 28438540 |
| Vasopressin V1a receptor | EC50 | = | 45.0 | nM | 7.35 | Agonist activity at human V1a receptor expressed in CHO cells assessed as calciu... | 28438540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 943546 | 10.1021/jm00225a007 | Oxytocin receptor | 4 |
| 943546 | 10.1021/jm00225a007 | Rattus norvegicus | 2 |
| 943546 | 10.1021/jm00225a007 | Unchecked | 2 |
| 28438540 | 10.1016/j.bmcl.2017.04.030 | Vasopressin V1a receptor | 2 |
| 28438540 | 10.1016/j.bmcl.2017.04.030 | Unchecked | 2 |
| 28438540 | 10.1016/j.bmcl.2017.04.030 | Oxytocin receptor | 1 |
Data from ChEMBL 36 via Core Engine