Compound Detail
CHEMBL1588525
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CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4CCC(C)CC4)ccc2-3)CC1
Basic Information
| ChEMBL ID | CHEMBL1588525 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBLUFGYBAPIWMI-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
517.7
MW (Da)
3.73
ALogP
6
HBA
1
HBD
107.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.5
EC50 2 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.58 | 6.55 | 265.0 | 2 |
| DNA damage-inducible transcript 3 protein CHEMBL2146304 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.13 | 5.63 | 740.0 | 2 |
| X-box-binding protein 1 CHEMBL1741176 | IC50 | 5.9 | 5.9 | 1270.0 | 1 |
| Nuclear receptor coactivator 3 CHEMBL1293301 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 265.0 | nM | 6.58 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
| Unchecked | EC50 | = | 303.0 | nM | 6.52 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
| DNA damage-inducible transcript 3 protein | IC50 | = | 320.0 | nM | 6.5 | PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... | - |
| Unchecked | IC50 | = | 740.0 | nM | 6.13 | Inhibition of Wnt/beta-catenin transcriptional activity in human HT-29 cells ass... | 26182238 |
| X-box-binding protein 1 | IC50 | = | 1270.0 | nM | 5.9 | PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... | - |
| Nuclear receptor coactivator 3 | IC50 | = | 2300.0 | nM | 5.64 | PUBCHEM_BIOASSAY: Fluorescence for the identification of compounds that decrease... | - |
| Unchecked | IC50 | = | 7460.0 | nM | 5.13 | PUBCHEM_BIOASSAY: uHTS fluorescence for the identification of compounds that dec... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26182238 | 10.1021/acs.jmedchem.5b00460 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine