Compound Detail
CHEMBL331450
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CCCNC(=O)c1ccc(C(F)(F)F)c(-n2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4)cc3F)c2=O)c1
Basic Information
| ChEMBL ID | CHEMBL331450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMYDSQVDDCOZRD-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
723.8
MW (Da)
6.12
ALogP
8
HBA
2
HBD
132.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-2 angiotensin II receptor CHEMBL257 | IC50 | 10.28 | 10.0 | 0.1 | 2 |
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 10.14 | 10.14 | 0.1 | 1 |
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 9.72 | 9.72 | 0.2 | 1 |
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Type-2 angiotensin II receptor CHEMBL4607 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-2 angiotensin II receptor | IC50 | = | 0.053 | nM | 10.28 | In vitro inhibitory activity against angiotensin II type 2 receptor in rat adren... | 7562905 |
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 0.072 | nM | 10.14 | In vitro inhibitory activity against angiotensin II type 1 receptor in rat adren... | 7562905 |
| Type-1 angiotensin II receptor | IC50 | = | 0.19 | nM | 9.72 | In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit a... | 7562905 |
| Type-2 angiotensin II receptor | IC50 | = | 0.19 | nM | 9.72 | In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midb... | 7562905 |
| Type-1 angiotensin II receptor | IC50 | = | 1.0 | nM | 9.0 | In vitro inhibitory activity against angiotensin II receptor type 1, in human ad... | 7562905 |
| Type-2 angiotensin II receptor | IC50 | = | 1.7 | nM | 8.77 | In vitro inhibitory activity against Angiotensin II receptor type 2 in human adr... | 7562905 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7562905 | 10.1021/jm00019a004 | Type-2 angiotensin II receptor | 3 |
| 7562905 | 10.1021/jm00019a004 | Angiotensin II receptor | 3 |
| 7562905 | 10.1021/jm00019a004 | Type-1 angiotensin II receptor | 2 |
| 7562905 | 10.1021/jm00019a004 | Rattus norvegicus | 2 |
| 7562905 | 10.1021/jm00019a004 | Angiotensin II receptor (AT-1) type-1 | 1 |
Data from ChEMBL 36 via Core Engine