Compound Detail
CHEMBL4091174
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CCc1nc2c(C)cc(C3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
Basic Information
| ChEMBL ID | CHEMBL4091174 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CURUUZHLEFADRH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
587.7
MW (Da)
4.49
ALogP
9
HBA
1
HBD
101.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 6.99 | 6.99 | 103.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 103.0 | nM | 6.99 | 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