Compound Detail
CHEMBL3325742
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Basic Information
| ChEMBL ID | CHEMBL3325742 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHLATMKKENEVMM-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
512.9
MW (Da)
6.92
ALogP
5
HBA
1
HBD
58.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.19
Kd 1 meas. best 9.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 9.08 | 9.08 | 0.8 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 8.19 | 8.19 | 6.5 | 1 |
| T-cell CHEMBL614309 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 0.83 | nM | 9.08 | Binding affinity to human wild type RORgammat ligand binding domain expressed in... | 25147600 |
| Nuclear receptor ROR-gamma | IC50 | = | 6.5 | nM | 8.19 | Modulator activity at GAL4-tagged human RORgammat ligand binding domain expresse... | 25147600 |
| T-cell | IC50 | = | 85.0 | nM | 7.07 | Inhibition of IL17 production in human CD4-positive T cells incubated for 3 days | 25147600 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25147600 | 10.1021/ml500219t | Nuclear receptor ROR-gamma | 3 |
| 25147600 | 10.1021/ml500219t | T-cell | 1 |
Data from ChEMBL 36 via Core Engine