Compound Detail
CHEMBL1365696
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Basic Information
| ChEMBL ID | CHEMBL1365696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIUUJQFALWMFMS-BZSJEYESSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
423.5
MW (Da)
3.96
ALogP
7
HBA
1
HBD
111.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.08
EC50 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.08 | 6.08 | 826.0 | 1 |
| Protein RecA CHEMBL1741171 | EC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 5.58 | 5.58 | 2605.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 5.49 | 5.49 | 3231.2 | 1 |
| X-box-binding protein 1 CHEMBL1741176 | IC50 | 5.34 | 5.34 | 4550.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.33 | 5.33 | 4670.0 | 1 |
| DNA damage-inducible transcript 3 protein CHEMBL2146304 | IC50 | 5.32 | 5.32 | 4780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 826.0 | nM | 6.08 | PUBCHEM_BIOASSAY: Luminescent dose response cell-based high throughput screening... | - |
| Protein RecA | EC50 | = | 2500.0 | nM | 5.6 | PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... | - |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 2605.0 | nM | 5.58 | PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... | - |
| Prothrombin | IC50 | = | 3231.19 | nM | 5.49 | PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay:... | - |
| X-box-binding protein 1 | IC50 | = | 4550.0 | nM | 5.34 | PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 4670.0 | nM | 5.33 | PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2... | - |
| DNA damage-inducible transcript 3 protein | IC50 | = | 4780.0 | nM | 5.32 | PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... | - |
Data from ChEMBL 36 via Core Engine