Compound Detail
CHEMBL4094019
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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[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](CC(C)C)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4094019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBSZEMZQYUOAGB-BETGVLFBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
977.2
MW (Da)
-0.77
ALogP
13
HBA
10
HBD
330.4
PSA (Ų)
0.09
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | EC50 | 9.11 | 9.11 | 0.8 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | EC50 | 7.64 | 7.64 | 23.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | EC50 | = | 0.78 | nM | 9.11 | Agonist activity at human OTR expressed in CHO cells assessed as calcium mobiliz... | 28438540 |
| Vasopressin V1a receptor | EC50 | = | 23.0 | nM | 7.64 | Agonist activity at human V1b 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