Compound Detail
CHEMBL2064456
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Basic Information
| ChEMBL ID | CHEMBL2064456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKMCPWQMUVKGMG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
157.2
MW (Da)
1.21
ALogP
2
HBA
0
HBD
40.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 8.24 | 8.24 | 5.8 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 5.8 | nM | 8.24 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of IFNg... | 22533790 |
| Nitric oxide synthase, inducible | IC50 | = | 18.0 | nM | 7.75 | Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition... | 25965897 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22533790 | 10.1021/jm3003922 | ADMET | 3 |
| 22533790 | 10.1021/jm3003922 | RAW264.7 | 2 |
| 22533790 | 10.1021/jm3003922 | NON-PROTEIN TARGET | 2 |
| 22533790 | 10.1021/jm3003922 | NAD(P)H dehydrogenase [quinone] 1 | 1 |
| 25965897 | 10.1021/acs.jmedchem.5b00393 | KEAP1/NRF2 | 1 |
| 25965897 | 10.1021/acs.jmedchem.5b00393 | Nitric oxide synthase, inducible | 1 |
| 27460172 | 10.1016/j.bmcl.2016.07.028 | Nuclear factor erythroid 2-related factor 2 | 1 |
Data from ChEMBL 36 via Core Engine