Compound Detail
CHEMBL4788892
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COC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(C(=O)Cn2ccnc2C(C)(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL4788892 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPDXVIKELDWSMA-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
5
PK Parameters
11
Publications
0
Known Names
Molecular Properties
517.7
MW (Da)
5.04
ALogP
8
HBA
1
HBD
107.4
PSA (Ų)
0.42
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.03
IC50 1 meas. best 4.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-2 angiotensin II receptor CHEMBL4607 | Ki | 8.03 | 8.03 | 9.3 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.233 | hr | Homo sapiens |
| T1/2 | 0.2667 | hr | Mus musculus |
| T1/2 | 1.033 | hr | Homo sapiens |
| T1/2 | 1.033 | hr | Homo sapiens |
| T1/2 | 0.2667 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-2 angiotensin II receptor | Ki | = | 9.3 | nM | 8.03 | Displacement of [125I]Sar-Ile-angiotensin 2 from human AT2 receptor expressed in... | 33309749 |
| Type-2 angiotensin II receptor | Ki | = | 9.3 | nM | 8.03 | Displacement of [125I][Sar1 Ile8]-angiotensin II binding to human AT2R expressed... | 38199164 |
| Cytochrome P450 3A4 | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei... | 33309749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33309749 | 10.1016/j.bmc.2020.115859 | ADMET | 4 |
| 33309749 | 10.1016/j.bmc.2020.115859 | Type-2 angiotensin II receptor | 3 |
| 38199164 | 10.1016/j.ejmech.2024.116122 | ADMET | 2 |
| 33309749 | 10.1016/j.bmc.2020.115859 | Cytochrome P450 2B6 | 1 |
| 33309749 | 10.1016/j.bmc.2020.115859 | Cytochrome P450 2C9 | 1 |
| 33309749 | 10.1016/j.bmc.2020.115859 | Cytochrome P450 2D6 | 1 |
| 33309749 | 10.1016/j.bmc.2020.115859 | Cytochrome P450 3A4 | 1 |
| 33309749 | 10.1016/j.bmc.2020.115859 | Unchecked | 1 |
| 33309749 | 10.1016/j.bmc.2020.115859 | Type-1 angiotensin II receptor | 1 |
| 38199164 | 10.1016/j.ejmech.2024.116122 | Type-2 angiotensin II receptor | 1 |
| 38199164 | 10.1016/j.ejmech.2024.116122 | Type-1 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine