Compound Detail
CHEMBL5086624
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Cc1c(Nc2nc3c(s2)CCCC3)cc(Cl)cc1OC1CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL5086624 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWFSPUISXUYUCI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
570.0
MW (Da)
7.23
ALogP
5
HBA
1
HBD
54.5
PSA (Ų)
0.37
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 6.57 | 6.57 | 269.0 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 6.23 | 6.23 | 588.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 100.0 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 0.2317 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 269.0 | nM | 6.57 | Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measure... | 34957834 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 588.0 | nM | 6.23 | Inhibition of human recombinant DHODH expressed in Escherichia coli BL21 (DE3) u... | 34957834 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34957834 | 10.1021/acs.jmedchem.1c01746 | Nuclear receptor ROR-gamma | 2 |
| 34957834 | 10.1021/acs.jmedchem.1c01746 | ADMET | 2 |
| 34957834 | 10.1021/acs.jmedchem.1c01746 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine