Compound Detail
CHEMBL387125
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Basic Information
| ChEMBL ID | CHEMBL387125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMLJYPLKIKPWDF-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
488.4
MW (Da)
2.91
ALogP
9
HBA
0
HBD
91.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.82
Ki 1 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monocarboxylate transporter 1 CHEMBL4360 | Ki | 8.49 | 8.49 | 3.2 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Bile salt export pump CHEMBL6020 | IC50 | 4.79 | 4.79 | 16260.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.7 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 3.2 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 41.0 | 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 | = | 3.2 | nM | 8.49 | Binding affinity to MCT1 | 17228867 |
| Cytochrome P450 2C9 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of CYP2C9 | 17228867 |
| Bile salt export pump | IC50 | = | 16260.0 | nM | 4.79 | Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21... | 22961681 |
| Cytochrome P450 3A4 | IC50 | = | 44000.0 | nM | 4.36 | Inhibition of CYP3A4 | 17228867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | No relevant target | 3 |
| - | 10.6019/CHEMBL3301361 | ADMET | 3 |
| 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 |
| 22961681 | 10.1124/dmd.112.047068 | Bile salt export pump | 1 |
Data from ChEMBL 36 via Core Engine