Compound Detail
CHEMBL4637219
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CCn1cc(NC(=O)OCc2cccc(Cl)c2Cl)c2cc(-c3nc(CN4CCC[C@H]4CO)cs3)ccc21
Basic Information
| ChEMBL ID | CHEMBL4637219 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTIQYEUSJHKBGN-FQEVSTJZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
559.5
MW (Da)
6.80
ALogP
7
HBA
2
HBD
79.6
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 7.82 | 7.355 | 15.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 15.1 | nM | 7.82 | Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followe... | 34742015 |
| Autotaxin | IC50 | = | 127.3 | nM | 6.89 | Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3... | 32479084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32479084 | 10.1021/acs.jmedchem.0c00506 | Autotaxin | 1 |
| 34742015 | 10.1016/j.ejmech.2021.113951 | Autotaxin | 1 |
Data from ChEMBL 36 via Core Engine