Compound Detail
CHEMBL4744558
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Basic Information
| ChEMBL ID | CHEMBL4744558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPBXJYBHOVBFDA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
7
PK Parameters
3
Publications
0
Known Names
Molecular Properties
404.4
MW (Da)
5.45
ALogP
3
HBA
1
HBD
51.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 9.92 | 9.92 | 0.1 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.09 | mL.min-1.kg-1 | Mus musculus |
| F | 108.0 | % | Mus musculus |
| Fu | 0.0055 | - | Homo sapiens |
| Fu | 0.0077 | - | Mus musculus |
| T1/2 | 3.0 | hr | Homo sapiens |
| T1/2 | 0.95 | hr | Mus musculus |
| T1/2 | 2.35 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 0.12 | nM | 9.92 | Inhibition of human DHODH | 33007394 |
| MOLM-13 | IC50 | = | 9.0 | nM | 8.05 | Antiproliferative activity against human MOLM-13 cells | 33007394 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33007394 | 10.1016/j.bmcl.2020.127589 | ADMET | 8 |
| 33007394 | 10.1016/j.bmcl.2020.127589 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 33007394 | 10.1016/j.bmcl.2020.127589 | MOLM-13 | 1 |
Data from ChEMBL 36 via Core Engine