Compound Detail
CHEMBL5562438
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CC[C@](C)(OCc1cc(-c2cccc(OC3CC3)c2)n(-c2ccccc2N2CCC2)n1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5562438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCQXTRMPQSQDAK-MHZLTWQESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
461.6
MW (Da)
5.06
ALogP
6
HBA
1
HBD
76.8
PSA (Ų)
0.45
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monocarboxylate transporter 4 CHEMBL2073663 | IC50 | 9.44 | 9.44 | 0.4 | 1 |
| Monocarboxylate transporter 1 CHEMBL4360 | IC50 | 4.19 | 4.19 | 64000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monocarboxylate transporter 4 | IC50 | = | 0.36 | nM | 9.44 | Inhibition of MCT4 in human MDA-MB-231 cells by BCECF-AM dye based assay | 38308950 |
| Monocarboxylate transporter 1 | IC50 | = | 64000.0 | nM | 4.19 | Inhibition of MCT1 in human BT-20 cells by BCECF-AM dye based assay | 38308950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38308950 | 10.1016/j.ejmech.2024.116170 | Monocarboxylate transporter 4 | 1 |
| 38308950 | 10.1016/j.ejmech.2024.116170 | Monocarboxylate transporter 1 | 1 |
Data from ChEMBL 36 via Core Engine