Compound Detail
CHEMBL1449794
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Basic Information
| ChEMBL ID | CHEMBL1449794 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPZXUEIGPNYNBQ-IBGZPJMESA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
4.16
ALogP
7
HBA
1
HBD
111.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.16
EC50 1 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.16 | 6.16 | 695.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 5.77 | 5.615 | 1694.0 | 2 |
| X-box-binding protein 1 CHEMBL1741176 | IC50 | 5.45 | 5.45 | 3550.0 | 1 |
| DNA damage-inducible transcript 3 protein CHEMBL2146304 | IC50 | 5.4 | 5.4 | 4010.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.27 | 5.27 | 5328.0 | 1 |
| Protein RecA CHEMBL1741171 | EC50 | 5.07 | 5.07 | 8540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 695.0 | nM | 6.16 | PUBCHEM_BIOASSAY: Luminescent dose response cell-based high throughput screening... | - |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 1694.0 | nM | 5.77 | PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... | - |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 3493.0 | nM | 5.46 | PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening ass... | - |
| X-box-binding protein 1 | IC50 | = | 3550.0 | nM | 5.45 | PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... | - |
| DNA damage-inducible transcript 3 protein | IC50 | = | 4010.0 | nM | 5.4 | PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 5328.0 | nM | 5.27 | PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2... | - |
| Protein RecA | EC50 | = | 8540.0 | nM | 5.07 | PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... | - |
Data from ChEMBL 36 via Core Engine