Compound Detail
CHEMBL1308783
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Basic Information
| ChEMBL ID | CHEMBL1308783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTXDNERBBRUWDG-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
298.7
MW (Da)
2.70
ALogP
4
HBA
1
HBD
59.1
PSA (Ų)
0.95
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.66
IC50 3 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein RecA CHEMBL1741171 | EC50 | 5.66 | 5.66 | 2170.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.07 | 4.725 | 8430.0 | 2 |
| Hexokinase HKDC1 CHEMBL1741200 | EC50 | 5.03 | 5.03 | 9250.0 | 1 |
| Apoptotic protease-activating factor 1 CHEMBL1795093 | IC50 | 5.0 | 5.0 | 10100.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.9 | 4.9 | 12460.0 | 1 |
| Hexokinase-1 CHEMBL2688 | EC50 | 4.51 | 4.51 | 30800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein RecA | EC50 | = | 2170.0 | nM | 5.66 | PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... | - |
| Unchecked | IC50 | = | 8430.0 | nM | 5.07 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... | - |
| Hexokinase HKDC1 | EC50 | = | 9250.0 | nM | 5.03 | PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain ... | - |
| Apoptotic protease-activating factor 1 | IC50 | = | 10100.0 | nM | 5.0 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... | - |
| Unchecked | EC50 | = | 12460.0 | nM | 4.9 | PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... | - |
| Hexokinase-1 | EC50 | = | 30800.0 | nM | 4.51 | PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain ... | - |
| Unchecked | IC50 | = | 41591.0 | nM | 4.38 | PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... | - |
Data from ChEMBL 36 via Core Engine