Compound Detail
CHEMBL1310132
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CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cc5ccccc5o4)cs3)cc2)CC(C)O1
Basic Information
| ChEMBL ID | CHEMBL1310132 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBLLCQYFZUQTGB-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
4.61
ALogP
7
HBA
1
HBD
101.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.9
EC50 1 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Zinc finger protein GLI1 CHEMBL5007 | IC50 | 5.9 | 5.9 | 1260.0 | 1 |
| DNA damage-inducible transcript 3 protein CHEMBL2146304 | IC50 | 5.02 | 5.02 | 9560.0 | 1 |
| X-box-binding protein 1 CHEMBL1741176 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.88 | 4.88 | 13200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.3 | 4.3 | 49900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Zinc finger protein GLI1 | IC50 | = | 1260.0 | nM | 5.9 | PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SU... | - |
| DNA damage-inducible transcript 3 protein | IC50 | = | 9560.0 | nM | 5.02 | PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... | - |
| X-box-binding protein 1 | IC50 | = | 10000.0 | nM | 5.0 | PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... | - |
| Unchecked | EC50 | = | 13200.0 | nM | 4.88 | PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators... | - |
| Unchecked | IC50 | = | 49900.0 | nM | 4.3 | PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... | - |
Data from ChEMBL 36 via Core Engine