Compound Detail
CHEMBL1986765
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CC1(C)CC(=O)C(=CNc2cc(C(=O)c3ccccc3)ccc2/N=C/C2=C(O)CC(C)(C)CC2=O)C(=O)C1
Basic Information
| ChEMBL ID | CHEMBL1986765 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNYGLFHHASQTRH-VTNSRFBWSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
6.08
ALogP
7
HBA
2
HBD
112.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.01
IC50 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-galactosidase CHEMBL1293264 | IC50 | 5.1 | 5.1 | 7970.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.01 | 5.01 | 9780.0 | 1 |
| Heat shock factor protein 1 CHEMBL5313 | EC50 | 4.25 | 4.25 | 56100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-galactosidase | IC50 | = | 7970.0 | nM | 5.1 | PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzym... | - |
| Unchecked | EC50 | = | 9780.0 | nM | 5.01 | PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators... | - |
| Heat shock factor protein 1 | EC50 | = | 56100.0 | nM | 4.25 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... | - |
Data from ChEMBL 36 via Core Engine