Compound Detail
CHEMBL5197263
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CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(Cl)ccnc3C)cc2F)c1=O
Basic Information
| ChEMBL ID | CHEMBL5197263 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIFTVPMDTTWOSI-JTQLQIEISA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
518.9
MW (Da)
3.02
ALogP
9
HBA
2
HBD
124.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7700.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 1.9 | nM | 8.72 | Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as s... | 35925768 |
| MOLM-13 | IC50 | = | 5.3 | nM | 8.28 | Antiproliferative activity against human MOLM-13 cells incubated for 72 hrs by C... | 35925768 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35925768 | 10.1021/acs.jmedchem.2c00788 | ADMET | 3 |
| 35925768 | 10.1021/acs.jmedchem.2c00788 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 35925768 | 10.1021/acs.jmedchem.2c00788 | MOLM-13 | 1 |
| 35925768 | 10.1021/acs.jmedchem.2c00788 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine