Compound Detail
CHEMBL220824
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Cc1cc(N2CCN(C(=O)C(C)C)[C@@H](CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1
Basic Information
| ChEMBL ID | CHEMBL220824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNKGEZQUYVVMBA-FQEVSTJZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
2.08
ALogP
9
HBA
1
HBD
114.7
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 300.0 | nM | 6.52 | Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as in... | 17315988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17315988 | 10.1021/jm061319i | Unchecked | 4 |
| 17315988 | 10.1021/jm061319i | Nitric oxide synthase, inducible | 2 |
Data from ChEMBL 36 via Core Engine