Compound Detail
CHEMBL5221129
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Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1C[C@@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C
Basic Information
| ChEMBL ID | CHEMBL5221129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISIVOJWVBJIOFM-CYBMUJFWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
1.10
ALogP
9
HBA
2
HBD
122.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monocarboxylate transporter 1 CHEMBL2073709 | Ki | 8.7 | 8.67 | 2.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monocarboxylate transporter 1 | Ki | = | 2.0 | nM | 8.7 | Binding affinity to MCT1 in rat Erythrocyte assessed as inhibition constant | 32388280 |
| Monocarboxylate transporter 1 | Ki | = | 2.3 | nM | 8.64 | Inhibition of MCT1 in rat erythrocytes | 34517305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34517305 | 10.1016/j.ejmech.2021.113806 | Monocarboxylate transporter 1 | 1 |
| 32388280 | 10.1016/j.ejmech.2020.112393 | Monocarboxylate transporter 1 | 1 |
| 32388280 | 10.1016/j.ejmech.2020.112393 | Monocarboxylate transporter 2 | 1 |
Data from ChEMBL 36 via Core Engine