Compound Detail
CHEMBL1334984
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Basic Information
| ChEMBL ID | CHEMBL1334984 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFXMJZHGUDWYTG-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
424.0
MW (Da)
2.86
ALogP
5
HBA
0
HBD
61.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.12
EC50 2 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA damage-inducible transcript 3 protein CHEMBL2146304 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 6.05 | 5.05 | 888.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 5.75 | 5.745 | 1777.0 | 2 |
| X-box-binding protein 1 CHEMBL1741176 | IC50 | 5.51 | 5.51 | 3060.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 5.1 | 5.1 | 7959.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA damage-inducible transcript 3 protein | IC50 | = | 760.0 | nM | 6.12 | PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... | - |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 888.0 | nM | 6.05 | PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... | - |
| Unchecked | EC50 | = | 1777.0 | nM | 5.75 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
| Unchecked | EC50 | = | 1822.0 | nM | 5.74 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
| X-box-binding protein 1 | IC50 | = | 3060.0 | nM | 5.51 | PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... | - |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 7959.0 | nM | 5.1 | PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C... | - |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 88820.0 | nM | 4.05 | PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening ass... | - |
Data from ChEMBL 36 via Core Engine