Compound Detail
CHEMBL4064872
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CCc1nc2ccc(C3CCN(CC(=O)N4CC(O)C4)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2C#N)ns1
Basic Information
| ChEMBL ID | CHEMBL4064872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQTSPRQQGRVPDY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
575.7
MW (Da)
2.97
ALogP
11
HBA
1
HBD
126.8
PSA (Ų)
0.35
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 6.53 | 6.53 | 297.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 297.0 | nM | 6.53 | Inhibition of human ATX using LPC (16:0) as substrate after 30 mins by horseradi... | 28414242 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28414242 | 10.1021/acs.jmedchem.7b00032 | Autotaxin | 1 |
| 28414242 | 10.1021/acs.jmedchem.7b00032 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine