Compound Detail
CHEMBL157988
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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSSC[C@@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL157988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGKAXGDFSYRHCZ-ZUXDTPPXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
994.2
MW (Da)
-4.18
ALogP
14
HBA
12
HBD
411.9
PSA (Ų)
0.03
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Kd | 8.1 | 8.1 | 8.0 | 1 |
| Vasopressin V1 receptor CHEMBL2095221 | Kd | 7.3 | 7.3 | 50.1 | 1 |
| Vasopressin V2 receptor CHEMBL3766 | Kd | 6.38 | 6.38 | 421.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Kd | = | 8.0 | nM | 8.1 | Compound was evaluated for its dissociation constant (Kd) to guinea pig myometri... | 10201826 |
| Vasopressin V1 receptor | Kd | = | 50.1 | nM | 7.3 | Compound was evaluated for its dissociation constant (Kd) to rat liver Vasopress... | 10201826 |
| Vasopressin V2 receptor | Kd | = | 421.0 | nM | 6.38 | Compound was evaluated for its dissociation constant (Kd) to rat kidney Vasopres... | 10201826 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10201826 | 10.1016/s0960-894x(99)00041-4 | Oxytocin receptor | 1 |
| 10201826 | 10.1016/s0960-894x(99)00041-4 | Vasopressin V1 receptor | 1 |
| 10201826 | 10.1016/s0960-894x(99)00041-4 | Vasopressin V2 receptor | 1 |
Data from ChEMBL 36 via Core Engine