Compound Detail
CHEMBL4080051
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CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc2c(s1)Cc1ccc(F)cc1-2
Basic Information
| ChEMBL ID | CHEMBL4080051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLSVNOUSPVNBKI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
525.7
MW (Da)
4.97
ALogP
7
HBA
0
HBD
70.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 6.09 | 6.09 | 804.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 804.0 | nM | 6.09 | Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins b... | 28731719 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28731719 | 10.1021/acs.jmedchem.7b00647 | Autotaxin | 1 |
Data from ChEMBL 36 via Core Engine