Compound Detail
CHEMBL4073638
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CCOC(=O)N1CCC(NC(=O)c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(Cl)cc5)cs4)n3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL4073638 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJBGDWHAQJDQDM-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
567.1
MW (Da)
5.79
ALogP
8
HBA
1
HBD
92.1
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 5.0 | nM | 8.3 | Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 30... | 28731719 |
| Autotaxin | IC50 | = | 6555.0 | nM | 5.18 | Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins b... | 28731719 |
| Autotaxin | IC50 | = | 12555.0 | nM | 4.9 | Inhibition of ATX in rat plasma assessed as reduction in plasma lysophosphatidic... | 28731719 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28731719 | 10.1021/acs.jmedchem.7b00647 | Autotaxin | 3 |
Data from ChEMBL 36 via Core Engine