Compound Detail
CHEMBL1309450
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O=C(c1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1)N1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL1309450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZWKWMBVBQSYHN-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
543.8
MW (Da)
6.62
ALogP
3
HBA
2
HBD
78.5
PSA (Ų)
0.44
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.91
IC50 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 6.1 | 6.055 | 793.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 4.91 | 4.8267 | 12178.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 793.0 | nM | 6.1 | PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S... | - |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 977.0 | nM | 6.01 | PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... | - |
| Unchecked | EC50 | = | 12178.0 | nM | 4.91 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... | - |
| Unchecked | EC50 | = | 15679.0 | nM | 4.8 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... | - |
| Unchecked | EC50 | = | 17092.0 | nM | 4.77 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... | - |
Data from ChEMBL 36 via Core Engine