Compound Detail
CHEMBL3197637
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COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2C1=O
Basic Information
| ChEMBL ID | CHEMBL3197637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEAJAFKVDVPSKY-SZXQPVLSSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
490.5
MW (Da)
3.54
ALogP
7
HBA
2
HBD
139.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 5.9 | 5.9 | 1261.0 | 1 |
| Hexokinase HKDC1 CHEMBL1741200 | IC50 | 5.42 | 5.33 | 3840.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.2 | 5.2 | 6280.0 | 1 |
| Apoptotic protease-activating factor 1 CHEMBL1795093 | IC50 | 5.14 | 5.14 | 7190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | IC50 | = | 1261.0 | nM | 5.9 | PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput s... | - |
| Hexokinase HKDC1 | IC50 | = | 3840.0 | nM | 5.42 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
| Hexokinase HKDC1 | IC50 | = | 5770.0 | nM | 5.24 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
| Unchecked | IC50 | = | 6280.0 | nM | 5.2 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... | - |
| Apoptotic protease-activating factor 1 | IC50 | = | 7190.0 | nM | 5.14 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... | - |
Data from ChEMBL 36 via Core Engine