Compound Detail
CHEMBL3914938
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Basic Information
| ChEMBL ID | CHEMBL3914938 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSMMRIRWPDOOPK-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
298.2
MW (Da)
3.42
ALogP
4
HBA
2
HBD
71.5
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.43
IC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Molecular identity unknown CHEMBL612546 | EC50 | 5.43 | 5.43 | 3700.0 | 1 |
| U-937 CHEMBL612794 | EC50 | 5.25 | 5.25 | 5600.0 | 1 |
| THP-1 CHEMBL614245 | EC50 | 5.11 | 5.11 | 7700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 500.0 | nM | 6.3 | Inhibition of human recombinant DHODH | 27994748 |
| Molecular identity unknown | EC50 | = | 3700.0 | nM | 5.43 | Induction of bone marrow cell differentiation isolated from ER-HOXA9 fusion prot... | 27994748 |
| U-937 | EC50 | = | 5600.0 | nM | 5.25 | Induction of human U937 cell differentiation after 4 days by flow cytometry | 27994748 |
| THP-1 | EC50 | = | 7700.0 | nM | 5.11 | Induction of human THP1 cell differentiation after 4 days by flow cytometry | 27994748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27994748 | 10.1021/acsmedchemlett.6b00316 | Molecular identity unknown | 1 |
| 27994748 | 10.1021/acsmedchemlett.6b00316 | U-937 | 1 |
| 27994748 | 10.1021/acsmedchemlett.6b00316 | THP-1 | 1 |
| 27994748 | 10.1021/acsmedchemlett.6b00316 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine