Compound Detail
CHEMBL1498652
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Basic Information
| ChEMBL ID | CHEMBL1498652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAKONHLLIOUFIF-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
275.3
MW (Da)
3.12
ALogP
4
HBA
1
HBD
66.7
PSA (Ų)
0.87
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.8
IC50 3 meas. best 5.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptotic protease-activating factor 1 CHEMBL1795093 | IC50 | 5.88 | 5.88 | 1310.0 | 1 |
| Protein RecA CHEMBL1741171 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| Hexokinase HKDC1 CHEMBL1741200 | EC50 | 4.61 | 4.61 | 24700.0 | 1 |
| Hexokinase-1 CHEMBL2688 | EC50 | 4.43 | 4.43 | 37100.0 | 1 |
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptotic protease-activating factor 1 | IC50 | = | 1310.0 | nM | 5.88 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... | - |
| Protein RecA | EC50 | = | 1600.0 | nM | 5.8 | PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... | - |
| Unchecked | IC50 | = | 5300.0 | nM | 5.28 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... | - |
| Hexokinase HKDC1 | EC50 | = | 24700.0 | nM | 4.61 | PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain ... | - |
| Hexokinase-1 | EC50 | = | 37100.0 | nM | 4.43 | PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain ... | - |
| Heat shock protein HSP90 | IC50 | = | 50000.0 | nM | 4.3 | PUBCHEM_BIOASSAY: Tumor Hsp90 Inhibitors Dose Response Confirmation. (Class of a... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL2094269 | Trypanosoma brucei brucei | 1 |
Data from ChEMBL 36 via Core Engine