Compound Detail
CHEMBL31065
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O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
Basic Information
| ChEMBL ID | CHEMBL31065 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPCCGVSSQPPAAN-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
8
PK Parameters
12
Publications
0
Known Names
Molecular Properties
608.6
MW (Da)
4.69
ALogP
7
HBA
1
HBD
114.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.7
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 8.7 | 8.7 | 2.0 | 3 |
| Rattus norvegicus CHEMBL376 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 5.9 | 5.9 | 1258.9 | 2 |
| Oxytocin receptor CHEMBL3996 | IC50 | 5.52 | 5.52 | 3040.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 8.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 16.0 | % | Rattus norvegicus |
| F | 51.0 | % | Canis lupus familiaris |
| F | 16.0 | % | Rattus norvegicus |
| F | 51.0 | % | Pan troglodytes |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 1.995 | nM | 8.7 | Displacement of 3[H]oxytocin from human oxytocin receptor | 11992787 |
| Oxytocin receptor | Ki | = | 2.0 | nM | 8.7 | Displacement of [3H]-oxytocin from human oxytocin receptor expressed in CHO cell... | 20550119 |
| Oxytocin receptor | Ki | = | 2.0 | nM | 8.7 | Displacement of [3H]-oxytocin from oxytocin receptor in human uterus tissue | 20550119 |
| Rattus norvegicus | IC50 | = | 20.0 | nM | 7.7 | Serum concentration for 50% inhibition of uterine contractility response to oxyt... | 11992787 |
| Vasopressin V1a receptor | Ki | = | 1258.93 | nM | 5.9 | Compound was tested for its ability to displace vasopressin from human Vasopress... | 11992787 |
| Vasopressin V1a receptor | Ki | = | 1260.0 | nM | 5.9 | Displacement of [3H]vasopressin from human vasopressin V1a receptor expressed in... | 20550119 |
| Oxytocin receptor | IC50 | = | 3040.0 | nM | 5.52 | Compound was tested for displacement of 3[H] oxytocin from rat OT receptor (in v... | 11992787 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11992787 | 10.1016/s0960-894x(02)00160-9 | Rattus norvegicus | 4 |
| 11992787 | 10.1016/s0960-894x(02)00160-9 | Oxytocin receptor | 3 |
| 11992787 | 10.1016/s0960-894x(02)00160-9 | Canis familiaris | 3 |
| 20550119 | 10.1021/jm901812z | Oxytocin receptor | 2 |
| 20550119 | 10.1021/jm901812z | Unchecked | 2 |
| 11992787 | 10.1016/s0960-894x(02)00160-9 | Vasopressin V1a receptor | 1 |
| 11992787 | 10.1016/s0960-894x(02)00160-9 | Albumin | 1 |
| 11992787 | 10.1016/s0960-894x(02)00160-9 | No relevant target | 1 |
| 20550119 | 10.1021/jm901812z | Vasopressin V2 receptor | 1 |
| 20550119 | 10.1021/jm901812z | Rattus norvegicus | 1 |
| 20550119 | 10.1021/jm901812z | Pan troglodytes | 1 |
| 20550119 | 10.1021/jm901812z | Vasopressin V1a receptor | 1 |
Data from ChEMBL 36 via Core Engine