Compound Detail
CHEMBL208487
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CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21
Basic Information
| ChEMBL ID | CHEMBL208487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSWICKVFAPQAMB-OAHLLOKOSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
3.23
ALogP
7
HBA
1
HBD
84.5
PSA (Ų)
0.57
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.72
IC50 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monocarboxylate transporter 1 CHEMBL4360 | Ki | 8.72 | 8.515 | 1.9 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 17.0 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 27.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monocarboxylate transporter 1 | Ki | = | 1.9 | nM | 8.72 | Binding affinity to MCT1 by SPA | 16455256 |
| Monocarboxylate transporter 1 | Ki | = | 4.9 | nM | 8.31 | Binding affinity to MCT1 by FB assay | 16455256 |
| Cytochrome P450 2C9 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of CYP2C9 | 16455256 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16455256 | 10.1016/j.bmcl.2006.01.024 | Monocarboxylate transporter 1 | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 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 |
| 16455256 | 10.1016/j.bmcl.2006.01.024 | Cytochrome P450 3A4 | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine