Compound Detail
CHEMBL5276884
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Basic Information
| ChEMBL ID | CHEMBL5276884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBFZSSVCJZBCFQ-UHFFFAOYSA-N |
1
Targets
5
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
3.85
ALogP
6
HBA
2
HBD
118.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.0
Ki 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monocarboxylate transporter 4 CHEMBL2073663 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Monocarboxylate transporter 4 CHEMBL2073663 | IC50 | 7.0 | 6.255 | 99.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.kg-1 | Mus musculus |
| F | 35.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monocarboxylate transporter 4 | Ki | = | 11.0 | nM | 7.96 | Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1... | 34382802 |
| Monocarboxylate transporter 4 | IC50 | = | 99.0 | nM | 7.0 | Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1... | 34382802 |
| Monocarboxylate transporter 4 | IC50 | = | 137.0 | nM | 6.86 | Inhibition of human MCT4 in human NCI-H358 cells assessed as inhibition of lacta... | 34382802 |
| Monocarboxylate transporter 4 | IC50 | = | 239.0 | nM | 6.62 | Inhibition of human MCT4 in human NCI-H441 cells assessed as inhibition of lacta... | 34382802 |
| Monocarboxylate transporter 4 | IC50 | = | 29000.0 | nM | 4.54 | Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lac... | 34382802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34382802 | 10.1021/acs.jmedchem.1c00448 | ADMET | 8 |
| 34382802 | 10.1021/acs.jmedchem.1c00448 | Monocarboxylate transporter 4 | 5 |
| 34382802 | 10.1021/acs.jmedchem.1c00448 | Unchecked | 3 |
| 34382802 | 10.1021/acs.jmedchem.1c00448 | No relevant target | 1 |
| 34382802 | 10.1021/acs.jmedchem.1c00448 | NCI-H358 | 1 |
| 34382802 | 10.1021/acs.jmedchem.1c00448 | NCI-H441 | 1 |
| 34382802 | 10.1021/acs.jmedchem.1c00448 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine