Compound Detail
CHEMBL5421503
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Basic Information
| ChEMBL ID | CHEMBL5421503 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJBZNEJHGBRUMZ-RVDMUPIBSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
389.4
MW (Da)
3.37
ALogP
6
HBA
1
HBD
93.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monocarboxylate transporter 1 CHEMBL4360 | IC50 | 6.87 | 6.87 | 135.0 | 1 |
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 4.76 | 4.76 | 17300.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 4.61 | 4.61 | 24300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.0 | 4.0 | 99500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monocarboxylate transporter 1 | IC50 | = | 135.0 | nM | 6.87 | Inhibition of MCT1 transport activity in human A549 cells using 3-BP as substrat... | 36584238 |
| Multidrug resistance-associated protein 1 | IC50 | = | 17300.0 | nM | 4.76 | Inhibition of ABCC1 in human NCI-H69AR cells incubated for 180 mins by daunorubi... | 36584238 |
| ATP-dependent translocase ABCB1 | IC50 | = | 24300.0 | nM | 4.61 | Inhibition of ABCB1 in human A2780 ADR cells incubated for 30 mins by calcein AM... | 36584238 |
| Unchecked | IC50 | = | 99500.0 | nM | 4.0 | Inhibition of ABCG2 in MDCK-II-BCRP cells incubated for 120 mins by pheophorbide... | 36584238 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | A549 | 1 |
| 36584238 | 10.1021/acs.jmedchem.2c01612 | MCF7 | 1 |
| 36584238 | 10.1021/acs.jmedchem.2c01612 | NIH3T3 | 1 |
| 36584238 | 10.1021/acs.jmedchem.2c01612 | ATP-dependent translocase ABCB1 | 1 |
| 36584238 | 10.1021/acs.jmedchem.2c01612 | Multidrug resistance-associated protein 1 | 1 |
| 36584238 | 10.1021/acs.jmedchem.2c01612 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine