Compound Detail
CHEMBL284442
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O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cnc2o1
Basic Information
| ChEMBL ID | CHEMBL284442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROEAPZSMMPTWAR-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
609.6
MW (Da)
4.09
ALogP
8
HBA
1
HBD
127.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Ki 1 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 8.5 | 8.5 | 3.2 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Oxytocin receptor CHEMBL3996 | IC50 | 6.13 | 6.13 | 744.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 26.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 2.0 | % | Rattus norvegicus |
| T1/2 | 0.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 3.162 | nM | 8.5 | Displacement of 3[H]oxytocin from human oxytocin receptor | 11992787 |
| Rattus norvegicus | IC50 | = | 20.0 | nM | 7.7 | Serum concentration for 50% inhibition of uterine contractility response to oxyt... | 11992787 |
| Oxytocin receptor | IC50 | = | 744.0 | nM | 6.13 | 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 | Albumin | 1 |
| 11992787 | 10.1016/s0960-894x(02)00160-9 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine