Compound Detail
CHEMBL1496004
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Basic Information
| ChEMBL ID | CHEMBL1496004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJNRSCIWBIDJJA-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
3.17
ALogP
7
HBA
1
HBD
75.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.85
EC50 3 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 5.85 | 5.625 | 1405.0 | 2 |
| COUP transcription factor 2 CHEMBL1961790 | IC50 | 5.17 | 5.17 | 6676.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.16 | 4.9233 | 6850.0 | 3 |
| Tegument protein VP16 CHEMBL4218 | IC50 | 4.4 | 4.4 | 39611.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 1405.0 | nM | 5.85 | PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S... | - |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 4014.0 | nM | 5.4 | PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... | - |
| COUP transcription factor 2 | IC50 | = | 6676.0 | nM | 5.17 | PubChem BioAssay. Luminescence-based cell-based high throughput dose response as... | - |
| Unchecked | EC50 | = | 6850.0 | nM | 5.16 | PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... | - |
| Unchecked | EC50 | = | 14800.0 | nM | 4.83 | PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... | - |
| Unchecked | EC50 | = | 16700.0 | nM | 4.78 | PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... | - |
| Tegument protein VP16 | IC50 | = | 39611.0 | nM | 4.4 | PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescenc... | - |
Data from ChEMBL 36 via Core Engine