Compound Detail
CHEMBL419321
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CCCCc1nn(-c2cccc(Cl)c2Cl)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Basic Information
| ChEMBL ID | CHEMBL419321 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKLQGVQJYASHPG-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
575.5
MW (Da)
7.14
ALogP
7
HBA
1
HBD
98.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.05
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Metallo-beta-lactamase type 2 CHEMBL4840 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 90.0 | nM | 7.05 | Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar... | 8246227 |
| Metallo-beta-lactamase type 2 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis. | 10509927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8246227 | 10.1021/jm00075a014 | Type-1 angiotensin II receptor | 1 |
| 10509927 | 10.1016/s0960-894x(99)00458-8 | Metallo-beta-lactamase type 2 | 1 |
| 10509927 | 10.1016/s0960-894x(99)00458-8 | Beta-lactamase | 1 |
| 10509927 | 10.1016/s0960-894x(99)00458-8 | Dipeptidase 1 | 1 |
Data from ChEMBL 36 via Core Engine