Compound Detail
CHEMBL1563943
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Basic Information
| ChEMBL ID | CHEMBL1563943 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUSULHXCDDVZDI-UHFFFAOYSA-N |
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
257.4
MW (Da)
4.40
ALogP
3
HBA
1
HBD
37.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.38
EC50 2 meas. best 5.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 7.38 | 6.645 | 42.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 5.49 | 5.49 | 3262.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.73 | 4.5533 | 18660.0 | 3 |
| Protein skinhead-1 CHEMBL2146298 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 41.97 | nM | 7.38 | PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S... | - |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 1230.0 | nM | 5.91 | PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... | - |
| Unchecked | EC50 | = | 3262.0 | nM | 5.49 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... | - |
| Unchecked | IC50 | = | 18660.0 | nM | 4.73 | PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... | - |
| Unchecked | IC50 | = | 33210.0 | nM | 4.48 | PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... | - |
| Protein skinhead-1 | IC50 | = | 33000.0 | nM | 4.48 | PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluore... | - |
| Unchecked | IC50 | = | 35788.0 | nM | 4.45 | PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... | - |
Data from ChEMBL 36 via Core Engine