Compound Detail
CHEMBL5789173
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CCOc1ccccc1Cn1nc([C@](C)(CC)OC(C)(C)C(=O)O)cc1-c1cc(OC)cc(OC)c1
Basic Information
| ChEMBL ID | CHEMBL5789173 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITBDKTLBNIAGRT-NDEPHWFRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
5.52
ALogP
7
HBA
1
HBD
92.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monocarboxylate transporter 4 CHEMBL2073663 | IC50 | 9.46 | 9.46 | 0.3 | 1 |
| Monocarboxylate transporter 1 CHEMBL4360 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monocarboxylate transporter 4 | IC50 | = | 0.35 | nM | 9.46 | MCT4-Mediated Lactate Transport in MDA-MB-231 Breast Cancer Cells: MDA-MB-231 br... | - |
| Monocarboxylate transporter 1 | IC50 | = | 10000.0 | nM | 5.0 | MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activity may b... | - |
Data from ChEMBL 36 via Core Engine