Compound Detail
CHEMBL4091483
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CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)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 | CHEMBL4091483 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVJJADDHVNTRGR-BMGWUDNWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
966.1
MW (Da)
-4.60
ALogP
15
HBA
12
HBD
393.7
PSA (Ų)
0.07
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | EC50 | = | 40.0 | nM | 7.4 | Agonist activity at human OTR expressed in CHO cells assessed as calcium mobiliz... | 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