Compound Detail
CHEMBL1424968
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Basic Information
| ChEMBL ID | CHEMBL1424968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCYKNDPIGKYKIO-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
425.9
MW (Da)
4.79
ALogP
4
HBA
1
HBD
65.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.13
IC50 3 meas. best 5.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 5.53 | 5.43 | 2951.0 | 2 |
| DNA damage-inducible transcript 3 protein CHEMBL2146304 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.13 | 5.115 | 7440.0 | 2 |
| Heat shock factor protein 1 CHEMBL5313 | EC50 | 5.12 | 5.12 | 7511.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 2951.0 | nM | 5.53 | PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S... | - |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 4674.0 | nM | 5.33 | PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... | - |
| DNA damage-inducible transcript 3 protein | IC50 | = | 5400.0 | nM | 5.27 | PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... | - |
| Unchecked | EC50 | = | 7440.0 | nM | 5.13 | PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... | - |
| Heat shock factor protein 1 | EC50 | = | 7511.0 | nM | 5.12 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... | - |
| Unchecked | EC50 | = | 7870.0 | nM | 5.1 | PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... | - |
Data from ChEMBL 36 via Core Engine