Compound Detail
CHEMBL5803571
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CC[C@@](C)(OCc1cc(-c2cccc(OCC(C)C)c2)n(-c2cccc3nnn(C)c23)n1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5803571 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIPYOLXTNYOVOY-AREMUKBSSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
4.63
ALogP
8
HBA
1
HBD
104.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monocarboxylate transporter 4 CHEMBL2073663 | IC50 | 8.66 | 8.66 | 2.2 | 2 |
| Monocarboxylate transporter 1 CHEMBL4360 | IC50 | 4.8 | 4.8 | 16000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monocarboxylate transporter 4 | IC50 | = | 2.2 | nM | 8.66 | MCT4-Mediated Lactate Transport in MDA-MB-231 Breast Cancer Cells: MDA-MB-231 br... | - |
| Monocarboxylate transporter 4 | IC50 | = | 2.2 | nM | 8.66 | Biological Activity Assay 3: MDA-MB-231 breast cancer cells may be used to measu... | - |
| Monocarboxylate transporter 1 | IC50 | = | 16000.0 | nM | 4.8 | MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activity may b... | - |
| Monocarboxylate transporter 1 | IC50 | = | 16000.0 | nM | 4.8 | Biological Activity Assay 4: MCT1 activity may be measured using BT-20 breast ca... | - |
Data from ChEMBL 36 via Core Engine