Compound Detail
CHEMBL4584542
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Basic Information
| ChEMBL ID | CHEMBL4584542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYBUAWVKLWPFAQ-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
300.8
MW (Da)
3.57
ALogP
2
HBA
3
HBD
65.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Na(+)/H(+) exchange regulatory cofactor NHE-RF1 CHEMBL4523125 | IC50 | 5.1 | 4.5867 | 8000.0 | 3 |
| SW480 CHEMBL612544 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 4.09 | 4.09 | 82000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Na(+)/H(+) exchange regulatory cofactor NHE-RF1 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of NHERF1 in human Ls174T cells stably transfected with Dox-inducible... | 30996786 |
| SW480 | IC50 | = | 13000.0 | nM | 4.89 | Growth inhibition of human SW480 cells expressing NHERF1 incubated for 72 hrs by... | 30996786 |
| Na(+)/H(+) exchange regulatory cofactor NHE-RF1 | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of NHERF1 in human SW620 cells expressing NHERF1 assessed as inhibiti... | 30996786 |
| DLD-1 | IC50 | = | 82000.0 | nM | 4.09 | Growth inhibition of human DLD1 cells without NHERF1 expression incubated for 72... | 30996786 |
| Na(+)/H(+) exchange regulatory cofactor NHE-RF1 | IC50 | = | 82000.0 | nM | 4.09 | Inhibition of NHERF1 in human Ls174T cells stably transfected with Dox-inducible... | 30996786 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30996786 | 10.1021/acsmedchemlett.8b00532 | Na(+)/H(+) exchange regulatory cofactor NHE-RF1 | 3 |
| 30996786 | 10.1021/acsmedchemlett.8b00532 | DLD-1 | 1 |
| 30996786 | 10.1021/acsmedchemlett.8b00532 | SW480 | 1 |
Data from ChEMBL 36 via Core Engine