Compound Detail
CHEMBL4474803
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CNS(=O)(=O)Oc1ccc(-c2sc3cc(OS(=O)(=O)NC)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4474803 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHOIRQUXBHEQQT-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
659.8
MW (Da)
4.35
ALogP
10
HBA
2
HBD
140.3
PSA (Ų)
0.20
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 CHEMBL5580 | IC50 | 5.81 | 5.81 | 1550.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 | IC50 | = | 1550.0 | nM | 5.81 | Inhibition of human NPP3 expressed in COS-7 cell membranes assessed as reduction... | 31382118 |
| HT-29 | IC50 | = | 1700.0 | nM | 5.77 | Antiproliferative activity against human HT-29 cells assessed as reduction in ce... | 31382118 |
| MCF7 | IC50 | = | 6000.0 | nM | 5.22 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 31382118 |
| A549 | IC50 | = | 13000.0 | nM | 4.89 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31382118 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31382118 | 10.1016/j.ejmech.2019.07.063 | A549 | 2 |
| 31382118 | 10.1016/j.ejmech.2019.07.063 | MCF7 | 2 |
| 31382118 | 10.1016/j.ejmech.2019.07.063 | HT-29 | 2 |
| 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 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine