Compound Detail
CHEMBL3193786
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CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(SC)cc1
Basic Information
| ChEMBL ID | CHEMBL3193786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAHUOJTWCHPLKH-DEDYPNTBSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
2.98
ALogP
9
HBA
1
HBD
107.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein phosphatase 3 CHEMBL2635 | IC50 | 5.16 | 5.1 | 6940.0 | 2 |
| Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170 | IC50 | 4.98 | 4.98 | 10400.0 | 1 |
| Envelope glycoprotein gp160 CHEMBL1293311 | IC50 | 4.9 | 4.9 | 12700.0 | 1 |
| Dual specificity protein phosphatase 6 CHEMBL5511 | IC50 | 4.14 | 4.14 | 72600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein phosphatase 3 | IC50 | = | 6940.0 | nM | 5.16 | PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit... | - |
| Dual specificity protein phosphatase 3 | IC50 | = | 9180.0 | nM | 5.04 | PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that... | - |
| Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 | IC50 | = | 10400.0 | nM | 4.98 | PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... | - |
| Envelope glycoprotein gp160 | IC50 | = | 12700.0 | nM | 4.9 | PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... | - |
| Dual specificity protein phosphatase 6 | IC50 | = | 72600.0 | nM | 4.14 | PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Rela... | - |
Data from ChEMBL 36 via Core Engine