Compound Detail
CHEMBL1802258
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Basic Information
| ChEMBL ID | CHEMBL1802258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDGQFLAUZQHCFX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
354.0
MW (Da)
4.01
ALogP
3
HBA
1
HBD
46.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.32 | 5.32 | 4740.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.76 | 4.76 | 17400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ribosyldihydronicotinamide dehydrogenase [quinone] | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and N... | 21105712 |
| Unchecked | IC50 | = | 4740.0 | nM | 5.32 | Inhibition of NF-kappaB expressed in human HEK293 cells by luciferase reporter g... | 21105712 |
| RAW264.7 | IC50 | = | 17400.0 | nM | 4.76 | Inhibition of iNOS in mouse RAW264.7 cells assessed as inhibition of LPS-induced... | 21105712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21105712 | 10.1021/jm1011066 | Unchecked | 2 |
| 21105712 | 10.1021/jm1011066 | RAW264.7 | 2 |
| 21105712 | 10.1021/jm1011066 | Ribosyldihydronicotinamide dehydrogenase [quinone] | 2 |
| 21105712 | 10.1021/jm1011066 | NAD(P)H dehydrogenase [quinone] 1 | 1 |
Data from ChEMBL 36 via Core Engine