Compound Detail
CHEMBL4637003
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CC(C)Cc1nc(-c2nnc(CC(C)(C)C(=O)O)o2)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(F)c1C(F)F
Basic Information
| ChEMBL ID | CHEMBL4637003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZZWOGGSAFJKEU-NSHDSACASA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
628.6
MW (Da)
6.02
ALogP
8
HBA
2
HBD
135.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.05
Kd 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 8.7 | 8.7 | 2.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Nuclear receptor ROR-beta CHEMBL3091268 | Kd | 6.02 | 6.02 | 949.0 | 1 |
| Nuclear receptor ROR-beta CHEMBL3091268 | IC50 | 5.82 | 5.82 | 1531.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 2.0 | nM | 8.7 | Binding affinity to RORgammat (unknown origin) assessed as dissociation constant... | 32334912 |
| Nuclear receptor ROR-gamma | IC50 | = | 9.0 | nM | 8.05 | Binding affinity to recombinant human RORgammat transfected in human HEK293T cel... | 32334912 |
| Nuclear receptor ROR-beta | Kd | = | 949.0 | nM | 6.02 | Binding affinity to RORbeta (unknown origin) assessed as dissociation constant b... | 32334912 |
| Nuclear receptor ROR-beta | IC50 | = | 1531.0 | nM | 5.82 | Binding affinity to recombinant human RORbeta transfected in human HEK293T cells... | 32334912 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32334912 | 10.1016/j.bmcl.2020.127174 | Nuclear receptor ROR-gamma | 4 |
| 32334912 | 10.1016/j.bmcl.2020.127174 | No relevant target | 2 |
| 32334912 | 10.1016/j.bmcl.2020.127174 | Nuclear receptor ROR-beta | 2 |
Data from ChEMBL 36 via Core Engine