Compound Detail
CHEMBL4540180
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O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)sc2cc(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)ccc12
Basic Information
| ChEMBL ID | CHEMBL4540180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNWQJMPMZHOSSV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
889.9
MW (Da)
10.24
ALogP
10
HBA
0
HBD
116.3
PSA (Ų)
0.06
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 CHEMBL5580 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 CHEMBL5925 | IC50 | 5.4 | 5.4 | 4010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of human NPP3 expressed in COS-7 cell membranes assessed as reduction... | 31382118 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | IC50 | = | 4010.0 | nM | 5.4 | Inhibition of human NPP1 expressed in COS-7 cell membranes assessed as reduction... | 31382118 |
| HT-29 | IC50 | = | 4000.0 | nM | 5.4 | Antiproliferative activity against human HT-29 cells assessed as reduction in ce... | 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