Compound Detail
CHEMBL492029
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Basic Information
| ChEMBL ID | CHEMBL492029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMWAFGVDYAWHSS-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
368.4
MW (Da)
3.58
ALogP
7
HBA
0
HBD
71.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 7.55 | 7.55 | 28.0 | 2 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 6.26 | 6.245 | 549.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 28.0 | nM | 7.55 | Antagonist activity at human oxytocin receptor by cell based beta-lactamase repo... | 18778939 |
| Oxytocin receptor | Ki | = | 28.0 | nM | 7.55 | Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293-E... | 20550119 |
| Vasopressin V1a receptor | Ki | = | 549.0 | nM | 6.26 | Displacement of [3H]vasopressin from human vasopressin V1a receptor expressed in... | 20550119 |
| Vasopressin V1a receptor | Ki | = | 594.0 | nM | 6.23 | Antagonist activity at human vasopressin V1a receptor by cell based beta-lactama... | 18778939 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18778939 | 10.1016/j.bmcl.2008.08.066 | Vasopressin V1b receptor | 2 |
| 18778939 | 10.1016/j.bmcl.2008.08.066 | Oxytocin receptor | 1 |
| 18778939 | 10.1016/j.bmcl.2008.08.066 | Vasopressin V1a receptor | 1 |
| 18778939 | 10.1016/j.bmcl.2008.08.066 | Vasopressin V2 receptor | 1 |
| 18778939 | 10.1016/j.bmcl.2008.08.066 | No relevant target | 1 |
| 18778939 | 10.1016/j.bmcl.2008.08.066 | Liver microsomes | 1 |
| 20550119 | 10.1021/jm901812z | Vasopressin V2 receptor | 1 |
| 20550119 | 10.1021/jm901812z | Vasopressin V1a receptor | 1 |
| 20550119 | 10.1021/jm901812z | Vasopressin V1b receptor | 1 |
| 20550119 | 10.1021/jm901812z | Oxytocin receptor | 1 |
| 20550119 | 10.1021/jm901812z | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine