Compound Detail
CHEMBL218628
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CNc1nc2ccccc2n1Cc1sc2c(c1C(=O)N1C[C@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C
Basic Information
| ChEMBL ID | CHEMBL218628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBMGZPYCDQPSLS-AWEZNQCLSA-N |
3
Targets
3
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
1.61
ALogP
11
HBA
2
HBD
123.6
PSA (Ų)
0.40
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.04
Ki 1 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monocarboxylate transporter 1 CHEMBL4360 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 1.0 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 20.0 | 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 | = | 1.7 | nM | 8.77 | Binding affinity to MCT1 | 17228867 |
| Cytochrome P450 2C9 | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of CYP2C9 | 17228867 |
| Cytochrome P450 3A4 | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of CYP3A4 | 17228867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17228867 | 10.1021/jm060995h | ADMET | 2 |
| - | 10.6019/CHEMBL3301361 | 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 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine