Compound Detail
CHEMBL3144733
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COc1ccc(Cn2[nH]c(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2=O)c(OCC(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL3144733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAIUNZQVDFIRBG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
480.4
MW (Da)
3.04
ALogP
7
HBA
2
HBD
112.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Endothelin receptor type B CHEMBL4631 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 3800.0 | nM | 5.42 | In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ... | 10890162 |
| Endothelin receptor type B | IC50 | = | 12000.0 | nM | 4.92 | In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B ... | 10890162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10890162 | 10.1016/s0960-894x(00)00232-8 | Endothelin-1 receptor | 1 |
| 10890162 | 10.1016/s0960-894x(00)00232-8 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine