Compound Detail
CHEMBL219098
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CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Oc3cccc4ccccc34)sc21
Basic Information
| ChEMBL ID | CHEMBL219098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGGUBHJOEDSZBC-QGZVFWFLSA-N |
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
3.57
ALogP
8
HBA
1
HBD
93.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.33
Ki 1 meas. best 9.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monocarboxylate transporter 1 CHEMBL4360 | Ki | 9.51 | 9.51 | 0.3 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 65.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 73.0 | 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 | = | 0.31 | nM | 9.51 | Binding affinity to MCT1 | 17228867 |
| Cytochrome P450 2C9 | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of CYP2C9 | 17228867 |
| Cytochrome P450 3A4 | IC50 | = | 7200.0 | nM | 5.14 | Inhibition of CYP3A4 | 17228867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17228867 | 10.1021/jm060995h | ADMET | 2 |
| 17228867 | 10.1021/jm060995h | Monocarboxylate transporter 1 | 1 |
| 17228867 | 10.1021/jm060995h | Cytochrome P450 2C9 | 1 |
| 17228867 | 10.1021/jm060995h | Cytochrome P450 3A4 | 1 |
| 17228867 | 10.1021/jm060995h | No relevant target | 1 |
| 17228867 | 10.1021/jm060995h | Plasma | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine