Compound Detail
CHEMBL261114
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Basic Information
| ChEMBL ID | CHEMBL261114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKGMEKVYMYOZBT-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
408.4
MW (Da)
2.65
ALogP
6
HBA
1
HBD
86.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.19
IC50 3 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.19 | 6.19 | 645.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| BJ CHEMBL614358 | EC50 | 6.11 | 5.7833 | 772.0 | 3 |
| Steroidogenic factor 1 CHEMBL4666 | IC50 | 5.97 | 5.97 | 1060.0 | 1 |
| Nuclear receptor ROR-alpha CHEMBL5868 | IC50 | 5.49 | 5.49 | 3220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 645.0 | nM | 6.19 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| BJ | EC50 | = | 785.0 | nM | 6.11 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| BJ | EC50 | = | 772.0 | nM | 6.11 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| Unchecked | IC50 | = | 780.0 | nM | 6.11 | PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... | - |
| Steroidogenic factor 1 | IC50 | = | 1060.0 | nM | 5.97 | Inhibition of GAL4-tagged NR5A1 by luciferase assay | 18374567 |
| Nuclear receptor ROR-alpha | IC50 | = | 3220.0 | nM | 5.49 | Inhibition of GAL4-tagged RORalpha by luciferase assay | 18374567 |
| BJ | EC50 | = | 7354.0 | nM | 5.13 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18374567 | 10.1016/j.bmcl.2008.03.027 | Steroidogenic factor 1 | 1 |
| 18374567 | 10.1016/j.bmcl.2008.03.027 | Nuclear receptor ROR-alpha | 1 |
| 18374567 | 10.1016/j.bmcl.2008.03.027 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine