Compound Detail
CHEMBL4760819
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Basic Information
| ChEMBL ID | CHEMBL4760819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLDBVOKEECSAII-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
5.25
ALogP
2
HBA
1
HBD
56.0
PSA (Ų)
0.53
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 6.89 | 6.89 | 128.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.25 | hr | Homo sapiens |
| T1/2 | 1.083 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 47.0 | nM | 7.33 | Inhibition of human DHODH | 33007394 |
| MOLM-13 | IC50 | = | 128.0 | nM | 6.89 | Antiproliferative activity against human MOLM-13 cells | 33007394 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33007394 | 10.1016/j.bmcl.2020.127589 | ADMET | 2 |
| 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