Compound Detail
CHEMBL5419493
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Basic Information
| ChEMBL ID | CHEMBL5419493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPQKPKUDTOROME-OQLLNIDSSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
3.06
ALogP
6
HBA
1
HBD
97.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.08
EC50 1 meas. best 5.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monocarboxylate transporter 1 CHEMBL4360 | IC50 | 7.08 | 7.08 | 82.3 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.91 | 5.91 | 1220.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.82 | 5.69 | 1510.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monocarboxylate transporter 1 | IC50 | = | 82.3 | nM | 7.08 | Inhibition of MCT1 transport activity in human A549 cells using 3-BP as substrat... | 36584238 |
| Unchecked | EC50 | = | 1220.0 | nM | 5.91 | Reversal of multi-drug resistance in human A2780 ADR cells expressing ABCB1 incu... | 36584238 |
| ATP-dependent translocase ABCB1 | IC50 | = | 1510.0 | nM | 5.82 | Inhibition of ABCB1 in human A2780 ADR cells incubated for 30 mins by calcein AM... | 36584238 |
| ATP-dependent translocase ABCB1 | IC50 | = | 2770.0 | nM | 5.56 | Inhibition of ABCB1 in human A2780 ADR cells incubated for 180 mins by daunorubi... | 36584238 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36584238 | 10.1021/acs.jmedchem.2c01612 | Unchecked | 10 |
| 36584238 | 10.1021/acs.jmedchem.2c01612 | ATP-dependent translocase ABCB1 | 4 |
| 36584238 | 10.1021/acs.jmedchem.2c01612 | A549 | 2 |
| 36584238 | 10.1021/acs.jmedchem.2c01612 | Monocarboxylate transporter 1 | 1 |
| 36584238 | 10.1021/acs.jmedchem.2c01612 | Monocarboxylate transporter 4 | 1 |
| 36584238 | 10.1021/acs.jmedchem.2c01612 | MCF7 | 1 |
| 36584238 | 10.1021/acs.jmedchem.2c01612 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine