Compound Detail
CHEMBL4473374
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CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(-c3sc4cc(OS(=O)(=O)c5ccc(C(C)(C)C)cc5)ccc4c3C(=O)c3ccc(OCCN4CCCCC4)cc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4473374 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUXRZKQMKJZUHX-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
866.1
MW (Da)
10.79
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 6 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 CHEMBL5925 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 CHEMBL5580 | IC50 | 6.15 | 6.15 | 710.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.93 | 4.93 | 11800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | IC50 | = | 290.0 | nM | 6.54 | Inhibition of human NPP1 expressed in COS-7 cell membranes assessed as reduction... | 31382118 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 | IC50 | = | 710.0 | nM | 6.15 | Inhibition of human NPP3 expressed in COS-7 cell membranes assessed as reduction... | 31382118 |
| HT-29 | IC50 | = | 1400.0 | nM | 5.85 | Antiproliferative activity against human HT-29 cells assessed as reduction in ce... | 31382118 |
| MCF7 | IC50 | = | 3200.0 | nM | 5.5 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 31382118 |
| A549 | IC50 | = | 6700.0 | nM | 5.17 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31382118 |
| Unchecked | IC50 | = | 11800.0 | nM | 4.93 | Cytotoxicity against human F180 cells assessed as reduction in cell viability af... | 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 | Unchecked | 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 |
Data from ChEMBL 36 via Core Engine