Compound Detail
CHEMBL1329712
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Basic Information
| ChEMBL ID | CHEMBL1329712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJRKWHJEHFSIPH-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
388.4
MW (Da)
4.78
ALogP
5
HBA
2
HBD
84.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.43
EC50 2 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 6.58 | 6.45 | 260.9 | 2 |
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 6.43 | 6.43 | 368.0 | 1 |
| Dual specificity protein phosphatase 3 CHEMBL2635 | IC50 | 6.12 | 6.12 | 767.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 5 CHEMBL2007628 | IC50 | 5.4 | 5.4 | 3980.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219 | IC50 | 5.28 | 5.28 | 5280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 260.9 | nM | 6.58 | PubChem BioAssay. Dose response for HTS for Beta-2AR agonists via FAP method fro... | - |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 368.0 | nM | 6.43 | PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched P... | - |
| Beta-2 adrenergic receptor | EC50 | = | 476.0 | nM | 6.32 | PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method fro... | - |
| Dual specificity protein phosphatase 3 | IC50 | = | 767.0 | nM | 6.12 | PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched P... | - |
| Tyrosine-protein phosphatase non-receptor type 5 | IC50 | = | 3980.0 | nM | 5.4 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors o... | - |
| Tyrosine-protein phosphatase non-receptor type 7 | IC50 | = | 5280.0 | nM | 5.28 | PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Targ... | - |
Data from ChEMBL 36 via Core Engine