Compound Detail
CHEMBL4472840
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CC(C)Oc1ccc(Nc2ncc3c(n2)CCN(C(=O)CCc2ccc4[nH]c(=O)oc4c2)C3)cc1
Basic Information
| ChEMBL ID | CHEMBL4472840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFOXRASESXUIGY-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
3.96
ALogP
7
HBA
2
HBD
113.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 7.7 | 7.38 | 19.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 19.8 | nM | 7.7 | Inhibition of recombinant full length human C-terminal His-tagged autotaxin expr... | 27660691 |
| Autotaxin | IC50 | = | 87.4 | nM | 7.06 | Inhibition of autotaxin in healthy human plasma assessed as reduction in LPA lev... | 27660691 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27660691 | 10.1021/acsmedchemlett.6b00207 | Autotaxin | 2 |
Data from ChEMBL 36 via Core Engine