Compound Detail
CHEMBL4078856
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CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)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)C(=O)NCC(N)=O
Basic Information
| ChEMBL ID | CHEMBL4078856 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWDSCNHCHFNYJE-QPLNMOKZSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
992.2
MW (Da)
-2.40
ALogP
14
HBA
11
HBD
373.5
PSA (Ų)
0.07
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | EC50 | 10.82 | 10.82 | 0.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | EC50 | 9.3 | 8.83 | 0.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | EC50 | = | 0.015 | nM | 10.82 | Agonist activity at human OTR expressed in CHO cells assessed as calcium mobiliz... | 28438540 |
| Vasopressin V1a receptor | EC50 | = | 0.5 | nM | 9.3 | Agonist activity at human V1b receptor expressed in CHO cells assessed as calciu... | 28438540 |
| Vasopressin V1a receptor | EC50 | = | 4.4 | nM | 8.36 | Agonist activity at human V1a receptor expressed in CHO cells assessed as calciu... | 28438540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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