Compound Detail
CHEMBL4443387
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O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)sc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc12
Basic Information
| ChEMBL ID | CHEMBL4443387 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGRIAMWINVNNCA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
789.9
MW (Da)
8.48
ALogP
10
HBA
0
HBD
116.3
PSA (Ų)
0.08
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 CHEMBL5580 | IC50 | 5.74 | 5.74 | 1810.0 | 1 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 CHEMBL5925 | IC50 | 5.05 | 5.05 | 8880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 | IC50 | = | 1810.0 | nM | 5.74 | Inhibition of human NPP3 expressed in COS-7 cell membranes assessed as reduction... | 31382118 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | IC50 | = | 8880.0 | nM | 5.05 | Inhibition of human NPP1 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