Compound Detail
CHEMBL5935003
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CCn1ncc2cccc(-n3nc(COC(C)(C)C(=O)O)cc3-c3cccc(OCC(C)(C)C)c3)c21
Basic Information
| ChEMBL ID | CHEMBL5935003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWJSRVAYNPDIGA-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
5.71
ALogP
7
HBA
1
HBD
91.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monocarboxylate transporter 4 CHEMBL2073663 | IC50 | 9.23 | 9.23 | 0.6 | 2 |
| Monocarboxylate transporter 1 CHEMBL4360 | IC50 | 4.48 | 4.48 | 33000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monocarboxylate transporter 4 | IC50 | = | 0.59 | nM | 9.23 | MCT4-Mediated Lactate Transport in MDA-MB-231 Breast Cancer Cells: MDA-MB-231 br... | - |
| Monocarboxylate transporter 4 | IC50 | = | 0.59 | nM | 9.23 | Biological Activity Assay 3: MDA-MB-231 breast cancer cells may be used to measu... | - |
| Monocarboxylate transporter 1 | IC50 | = | 33000.0 | nM | 4.48 | MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activity may b... | - |
| Monocarboxylate transporter 1 | IC50 | = | 33000.0 | nM | 4.48 | Biological Activity Assay 4: MCT1 activity may be measured using BT-20 breast ca... | - |
Data from ChEMBL 36 via Core Engine