Compound Detail
CHEMBL4129790
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CC[C@H](NC(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C2(C)CC2)c1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4129790 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPEPDZZKOGUYFO-SSPYTLHUSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
605.7
MW (Da)
6.65
ALogP
5
HBA
3
HBD
108.4
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.33
Kd 2 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-beta CHEMBL3091268 | Kd | 8.48 | 8.48 | 3.3 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 7.85 | 7.85 | 14.0 | 1 |
| Nuclear receptor ROR-beta CHEMBL3091268 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-beta | Kd | = | 3.3 | nM | 8.48 | Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expresse... | 29631962 |
| Nuclear receptor ROR-gamma | IC50 | = | 4.7 | nM | 8.33 | Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 resid... | 29631962 |
| Nuclear receptor ROR-gamma | Kd | = | 14.0 | nM | 7.85 | Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) express... | 29631962 |
| Nuclear receptor ROR-beta | IC50 | = | 16.0 | nM | 7.8 | Inverse agonist activity at human GAL4 DBD-fused RORbeta LBD (201 to 452 residue... | 29631962 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29631962 | 10.1016/j.bmcl.2018.03.093 | Nuclear receptor ROR-gamma | 3 |
| 29631962 | 10.1016/j.bmcl.2018.03.093 | Nuclear receptor ROR-beta | 3 |
| 29631962 | 10.1016/j.bmcl.2018.03.093 | Nuclear receptor subfamily 1 group I member 2 | 2 |
Data from ChEMBL 36 via Core Engine