Compound Detail
CHEMBL378405
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CC(C)Cn1c(=O)n(C)c(=O)c2c(S(=O)(=O)N3CC[C@@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21
Basic Information
| ChEMBL ID | CHEMBL378405 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFJAWVIERUMTED-OAHLLOKOSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
545.6
MW (Da)
2.78
ALogP
8
HBA
1
HBD
101.6
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.7
Ki 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monocarboxylate transporter 1 CHEMBL4360 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 82.0 | uL.min-1.(10^6cells)-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monocarboxylate transporter 1 | Ki | = | 1.1 | nM | 8.96 | Binding affinity to MCT1 by FB assay | 16455256 |
| Cytochrome P450 2C9 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of CYP2C9 | 16455256 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16455256 | 10.1016/j.bmcl.2006.01.024 | Monocarboxylate transporter 1 | 1 |
| 16455256 | 10.1016/j.bmcl.2006.01.024 | Hepatocyte | 1 |
| 16455256 | 10.1016/j.bmcl.2006.01.024 | Cytochrome P450 2C9 | 1 |
| 16455256 | 10.1016/j.bmcl.2006.01.024 | No relevant target | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine