Compound Detail
CHEMBL4638125
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CCn1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
Basic Information
| ChEMBL ID | CHEMBL4638125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTJAAWLHGUNPRD-VFLNYLIXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
4.23
ALogP
9
HBA
2
HBD
101.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 6.97 | 6.97 | 107.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 107.4 | nM | 6.97 | 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 |
Data from ChEMBL 36 via Core Engine