Compound Detail
CHEMBL223838
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CN(C)c1cccc2c(S(=O)(=O)N3CCN(c4ccnc(-n5ccnc5)n4)C(CC(=O)NCc4ccc5c(c4)OCO5)C3)cccc12
Basic Information
| ChEMBL ID | CHEMBL223838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGJNLWRKGQTXCD-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
654.8
MW (Da)
3.20
ALogP
11
HBA
1
HBD
135.0
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 1.1 | nM | 8.96 | 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 | 3 |
| 17315988 | 10.1021/jm061319i | Nitric oxide synthase, inducible | 2 |
Data from ChEMBL 36 via Core Engine