Compound Detail
CHEMBL72410
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Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL72410 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UZDORQWMYRRLQV-JHOUSYSJSA-N |
4
Targets
6
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names
Molecular Properties
573.7
MW (Da)
5.95
ALogP
3
HBA
3
HBD
102.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.0
IC50 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL1785 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Endothelin receptor type B CHEMBL3949 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.03 | 7.03 | 94.0 | 1 |
| Endothelin-1 receptor CHEMBL252 | Ki | 6.36 | 6.36 | 440.0 | 1 |
| Endothelin-1 receptor CHEMBL4130 | Ki | 6.36 | 6.36 | 440.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Homo sapiens |
| T1/2 | 1.15 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | Ki | = | 1.0 | nM | 9.0 | Binding affinity to Endothelin B receptor | 9873521 |
| Endothelin receptor type B | Ki | = | 1.0 | nM | 9.0 | Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine ... | - |
| Endothelin receptor type B | IC50 | = | 1.3 | nM | 8.89 | Displacement of [125I]ET-1 from human ET-B receptor expressed in CHO cell membra... | 27266371 |
| Endothelin-1 receptor | IC50 | = | 94.0 | nM | 7.03 | Displacement of [125I]ET-1 from human ET-A receptor expressed in CHO cell membra... | 27266371 |
| Endothelin-1 receptor | Ki | = | 440.0 | nM | 6.36 | Binding affinity to Endothelin A receptor | 9873521 |
| Endothelin-1 receptor | Ki | = | 440.0 | nM | 6.36 | Ability to inhibit [125I]ET1 binding to the Endothelin A receptor from porcine l... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5724696 | U2OS | 24 |
| - | 10.6019/CHEMBL5724696 | TERT-RPE1 | 12 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 10 |
| - | 10.6019/CHEMBL4689842 | U2OS | 9 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 6 |
| 30034606 | 10.1021/acsmedchemlett.8b00166 | Hemoglobin HbA | 3 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 2 |
Data from ChEMBL 36 via Core Engine