Compound Detail
CHEMBL4589775
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COc1ccc(S(=O)(=O)Oc2ccc(-c3sc4cc(OS(=O)(=O)c5ccc(OC)cc5)ccc4c3C(=O)c3ccc(OCCN4CCCCC4)cc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4589775 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCFKYQOXCPXOCC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
814.0
MW (Da)
8.22
ALogP
12
HBA
0
HBD
134.7
PSA (Ų)
0.07
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 CHEMBL5925 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 CHEMBL5580 | IC50 | 5.91 | 5.91 | 1240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | IC50 | = | 420.0 | nM | 6.38 | Inhibition of human NPP1 expressed in COS-7 cell membranes assessed as reduction... | 31382118 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 | IC50 | = | 1240.0 | nM | 5.91 | Inhibition of human NPP3 expressed in COS-7 cell membranes assessed as reduction... | 31382118 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31382118 | 10.1016/j.ejmech.2019.07.063 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 1 |
| 31382118 | 10.1016/j.ejmech.2019.07.063 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 | 1 |
| 31382118 | 10.1016/j.ejmech.2019.07.063 | A549 | 1 |
| 31382118 | 10.1016/j.ejmech.2019.07.063 | MCF7 | 1 |
| 31382118 | 10.1016/j.ejmech.2019.07.063 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine