Compound Detail
CHEMBL439759
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Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL439759 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFNANCYIHVAEQV-RRPNLBNLSA-N |
5
Targets
5
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
4.28
ALogP
3
HBA
3
HBD
102.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.44
IC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL1785 | Ki | 7.44 | 7.44 | 36.0 | 1 |
| Endothelin receptor type B CHEMBL3949 | Ki | 7.44 | 7.44 | 36.0 | 1 |
| Bos taurus CHEMBL613489 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Endothelin-1 receptor CHEMBL252 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
| Endothelin-1 receptor CHEMBL4130 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.083 | hr | Homo sapiens |
| T1/2 | 1.233 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | Ki | = | 36.0 | nM | 7.44 | Binding affinity to Endothelin B receptor | 9873521 |
| Endothelin receptor type B | Ki | = | 36.0 | nM | 7.44 | Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine ... | - |
| Bos taurus | IC50 | = | 2000.0 | nM | 5.7 | Ability to inhibit 3H substance P binding to bovine retina was evaluated | - |
| Endothelin-1 receptor | Ki | = | 11000.0 | nM | 4.96 | Binding affinity to Endothelin A receptor | 9873521 |
| Endothelin-1 receptor | Ki | = | 11000.0 | nM | 4.96 | Ability to inhibit [125I]ET1 binding to the Endothelin A receptor from porcine l... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30034606 | 10.1021/acsmedchemlett.8b00166 | Hemoglobin HbA | 2 |
| 9873521 | 10.1016/s0960-894x(98)00387-4 | Endothelin-1 receptor | 1 |
| 9873521 | 10.1016/s0960-894x(98)00387-4 | Endothelin receptor type B | 1 |
| 9873521 | 10.1016/s0960-894x(98)00387-4 | Unchecked | 1 |
| - | 10.1016/0960-894X(96)00421-0 | Endothelin receptor type B | 1 |
| - | 10.1016/0960-894X(96)00421-0 | Endothelin-1 receptor | 1 |
| - | 10.1016/0960-894X(96)00421-0 | Bos taurus | 1 |
| 30034606 | 10.1021/acsmedchemlett.8b00166 | Erythrocyte | 1 |
| 30034606 | 10.1021/acsmedchemlett.8b00166 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine