Compound Detail
CHEMBL4435502
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CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4435502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRBXLZNOESGCKE-PFAGHSOOSA-N |
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
988.6
MW (Da)
-0.52
ALogP
11
HBA
11
HBD
320.1
PSA (Ų)
0.06
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1b receptor CHEMBL1921 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | EC50 | 6.46 | 6.46 | 350.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.8 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1b receptor | EC50 | = | 220.0 | nM | 6.66 | Agonist activity at recombinant human V1B receptor expressed in HEK293 cells mea... | 31022340 |
| Vasopressin V2 receptor | EC50 | = | 350.0 | nM | 6.46 | In Vitro V2 Receptor Assay: Agonist activity of compounds on the human V2 recept... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31022340 | 10.1021/acs.jmedchem.9b00132 | ADMET | 3 |
| 31022340 | 10.1021/acs.jmedchem.9b00132 | Vasopressin V2 receptor | 1 |
| 31022340 | 10.1021/acs.jmedchem.9b00132 | Oxytocin receptor | 1 |
| 31022340 | 10.1021/acs.jmedchem.9b00132 | Vasopressin V1b receptor | 1 |
| 31022340 | 10.1021/acs.jmedchem.9b00132 | Unchecked | 1 |
| 31022340 | 10.1021/acs.jmedchem.9b00132 | Vasopressin V1a receptor | 1 |
Data from ChEMBL 36 via Core Engine