Compound Detail
CHEMBL4764462
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CCn1cc(C(=O)N/N=C2\CCc3cc(OC)c(OC)cc32)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
Basic Information
| ChEMBL ID | CHEMBL4764462 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMKGZZSCPIIDCB-WGPBWIAQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
559.7
MW (Da)
4.71
ALogP
9
HBA
1
HBD
90.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 5.08 | 5.08 | 8270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 8270.0 | nM | 5.08 | Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45... | 33032188 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33032188 | 10.1016/j.bmc.2020.115795 | Autotaxin | 1 |
Data from ChEMBL 36 via Core Engine