Compound Detail
CHEMBL3600460
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3600460 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VESNJOQCJLQZSK-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
325.4
MW (Da)
5.27
ALogP
2
HBA
1
HBD
50.2
PSA (Ų)
0.56
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.46 | 6.46 | 344.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.67 | 5.67 | 2160.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.46 | 5.46 | 3510.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.34 | 4.34 | 46000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 51.0 | nM | 7.29 | Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3)... | 29727569 |
| HCT-116 | IC50 | = | 344.0 | nM | 6.46 | Antiproliferative activity against human HCT116 cells over-expressing DHODH afte... | 29727569 |
| MIA PaCa-2 | IC50 | = | 2160.0 | nM | 5.67 | Antiproliferative activity against human MIAPaCa2 cells after 72 hrs by MTT assa... | 29727569 |
| HL-60 | IC50 | = | 3510.0 | nM | 5.46 | Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay | 29727569 |
| No relevant target | IC50 | = | 46000.0 | nM | 4.34 | Inhibition of beta-hematin formation | 25573118 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29727569 | 10.1021/acs.jmedchem.7b01862 | HCT-116 | 3 |
| 35917835 | 10.1016/j.bmcl.2022.128915 | Escherichia coli | 3 |
| 29727569 | 10.1021/acs.jmedchem.7b01862 | HL-60 | 2 |
| 25573118 | 10.1016/j.bmc.2014.12.020 | Plasmodium falciparum | 1 |
| 25573118 | 10.1016/j.bmc.2014.12.020 | No relevant target | 1 |
| 29727569 | 10.1021/acs.jmedchem.7b01862 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 29727569 | 10.1021/acs.jmedchem.7b01862 | MIA PaCa-2 | 1 |
| 35917835 | 10.1016/j.bmcl.2022.128915 | UDP-N-acetylglucosamine 1-carboxyvinyltransferase | 1 |
| 35917835 | 10.1016/j.bmcl.2022.128915 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine