Compound Detail
CHEMBL4062291
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CCOC(=O)N1CCC(NCc2ccc3nc(CC)c(N(C)c4nc(-c5ccc(Cl)cc5)cs4)n3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL4062291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCRFPIGXUGADFV-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
553.1
MW (Da)
6.15
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 8.05 | 6.985 | 9.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 9.0 | nM | 8.05 | Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 30... | 28731719 |
| Autotaxin | IC50 | = | 1210.0 | nM | 5.92 | Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins b... | 28731719 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28731719 | 10.1021/acs.jmedchem.7b00647 | Autotaxin | 6 |
Data from ChEMBL 36 via Core Engine