Compound Detail
CHEMBL458159
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CCCCOC(=O)C1=C(C)NC(C)=C(C(=O)N(CC)CC)C1c1ncc([N+](=O)[O-])n1C
Basic Information
| ChEMBL ID | CHEMBL458159 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMKIICNEQATSKE-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
2.77
ALogP
8
HBA
1
HBD
119.6
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.07 | 5.07 | 8570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 8570.0 | nM | 5.07 | Antagonist activity at calcium channel in guinea pig ileum assessed as inhibitio... | 19162489 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19162489 | 10.1016/j.bmc.2008.12.070 | Mycobacterium tuberculosis | 1 |
| 19162489 | 10.1016/j.bmc.2008.12.070 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine