Compound Detail
CHEMBL2178111
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Basic Information
| ChEMBL ID | CHEMBL2178111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNUICXHDIPFGBR-LDADJPATSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
247.3
MW (Da)
4.30
ALogP
2
HBA
1
HBD
32.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 5.4 | 5.4 | 3960.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.03 | 5.015 | 9450.0 | 2 |
| Jurkat CHEMBL397 | IC50 | 4.34 | 4.34 | 45730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 3960.0 | nM | 5.4 | Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using L-dihydr... | 22984987 |
| NON-PROTEIN TARGET | IC50 | = | 9450.0 | nM | 5.03 | Immunosuppressive activity in mouse T cells assessed as inhibition of two way mi... | 22984987 |
| NON-PROTEIN TARGET | IC50 | = | 9930.0 | nM | 5.0 | Immunosuppressive activity in ICR mouse B cells assessed as inhibition of LPS-st... | 22984987 |
| Jurkat | IC50 | = | 45730.0 | nM | 4.34 | Cytotoxicity against human Jurkat cells after 4 days by MTT assay | 22984987 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22984987 | 10.1021/jm300630p | NON-PROTEIN TARGET | 2 |
| 22984987 | 10.1021/jm300630p | Jurkat | 1 |
| 22984987 | 10.1021/jm300630p | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 22984987 | 10.1021/jm300630p | Dihydroorotate dehydrogenase | 1 |
Data from ChEMBL 36 via Core Engine