Compound Detail
CHEMBL1587117
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Basic Information
| ChEMBL ID | CHEMBL1587117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQKJOHPFSRRCND-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
272.3
MW (Da)
3.36
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.88
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.42
IC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 7.42 | 7.1867 | 38.0 | 3 |
| Mas-related G-protein coupled receptor member X4 CHEMBL4523430 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | EC50 | 5.73 | 5.73 | 1851.0 | 1 |
| Leucine aminopeptidase CHEMBL1293313 | IC50 | 4.61 | 4.61 | 24770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 38.0 | nM | 7.42 | PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... | - |
| Unchecked | EC50 | = | 72.0 | nM | 7.14 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... | - |
| Unchecked | EC50 | = | 101.0 | nM | 7.0 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... | - |
| Mas-related G-protein coupled receptor member X4 | IC50 | = | 1000.0 | nM | 6.0 | Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark fo... | - |
| Nuclear factor NF-kappa-B complex | EC50 | = | 1851.0 | nM | 5.73 | PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa... | - |
| Leucine aminopeptidase | IC50 | = | 24770.0 | nM | 4.61 | PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminop... | - |
Data from ChEMBL 36 via Core Engine