Compound Detail
CHEMBL5268154
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CCn1ncc2ccc(-c3cc(CO[C@](C)(CC)C(=O)O)nn3-c3ccccc3N3CCCC3)cc21
Basic Information
| ChEMBL ID | CHEMBL5268154 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYMDCHYRSVUUBL-MUUNZHRXSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
5.28
ALogP
7
HBA
1
HBD
85.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monocarboxylate transporter 4 CHEMBL2073663 | IC50 | 9.52 | 9.52 | 0.3 | 3 |
| Monocarboxylate transporter 1 CHEMBL4360 | IC50 | 4.44 | 4.44 | 36000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monocarboxylate transporter 4 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of MCT4 in human MDA-MB-231 cells by BCECF-AM dye based fluorescence ... | 32388280 |
| Monocarboxylate transporter 4 | IC50 | = | 0.3 | nM | 9.52 | MCT4-Mediated Lactate Transport in MDA-MB-231 Breast Cancer Cells: MDA-MB-231 br... | - |
| Monocarboxylate transporter 4 | IC50 | = | 0.3 | nM | 9.52 | Biological Activity Assay 3: MDA-MB-231 breast cancer cells may be used to measu... | - |
| Monocarboxylate transporter 1 | IC50 | = | 36000.0 | nM | 4.44 | MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activity may b... | - |
| Monocarboxylate transporter 1 | IC50 | = | 36000.0 | nM | 4.44 | Biological Activity Assay 4: MCT1 activity may be measured using BT-20 breast ca... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32388280 | 10.1016/j.ejmech.2020.112393 | Monocarboxylate transporter 4 | 1 |
Data from ChEMBL 36 via Core Engine