Compound Detail
CHEMBL2079785
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CC1(C)CC(=O)NN=C1c1ccc2nc(C3CC3)n(Cc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c2c1.[K+]
Basic Information
| ChEMBL ID | CHEMBL2079785 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXTFAEDVTWVPGJ-UHFFFAOYSA-M |
| Parent Compound | CHEMBL283055 |
| Active Moiety | CHEMBL283055 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
5.06
ALogP
7
HBA
2
HBD
113.7
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 8.47 | 7.785 | 3.4 | 2 |
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 3.4 | nM | 8.47 | Concentration required for 50% inhibition of binding against Angiotensin II rece... | - |
| Type-1 angiotensin II receptor | IC50 | = | 4.0 | nM | 8.4 | Inhibitory activity against Angiotensin II receptor, type 1 induced contractions... | - |
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 80.0 | nM | 7.1 | In vivo percent inhibition of Angiotensin II receptor, type 1 induced increase i... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80348-6 | Angiotensin II receptor (AT-1) type-1 | 2 |
| - | 10.1016/S0960-894X(01)80348-6 | Type-1 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine