Compound Detail
CHEMBL3212539
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COc1ccc(NC(=O)c2cc3c(COC(C)=O)cnc(C)c3o/c2=N\c2cccc(C(=O)O)c2)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL3212539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CILJAWYPIOKZCS-IKPAITLHSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
531.5
MW (Da)
4.40
ALogP
9
HBA
2
HBD
149.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 CHEMBL1795098 | IC50 | 6.13 | 6.13 | 737.0 | 1 |
| Dual specificity protein phosphatase 3 CHEMBL2635 | IC50 | 5.82 | 5.565 | 1530.0 | 2 |
| Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170 | IC50 | 5.5 | 5.5 | 3130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 | IC50 | = | 737.0 | nM | 6.13 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ... | - |
| Dual specificity protein phosphatase 3 | IC50 | = | 1530.0 | nM | 5.82 | PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit... | - |
| Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 | IC50 | = | 3130.0 | nM | 5.5 | PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... | - |
| Dual specificity protein phosphatase 3 | IC50 | = | 4900.0 | nM | 5.31 | PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that... | - |
Data from ChEMBL 36 via Core Engine