Compound Detail
CHEMBL5565674
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Basic Information
| ChEMBL ID | CHEMBL5565674 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RALINTHGVJQCIZ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
372.2
MW (Da)
4.36
ALogP
6
HBA
1
HBD
55.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pyruvate kinase PKM CHEMBL1075189 | IC50 | 5.58 | 5.58 | 2660.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.71 | 4.71 | 19440.0 | 1 |
| 4T1 CHEMBL612589 | IC50 | 4.68 | 4.68 | 20900.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 4.33 | 4.33 | 46350.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.32 | 4.32 | 48330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pyruvate kinase PKM | IC50 | = | 2660.0 | nM | 5.58 | Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated ... | 38408027 |
| MCF7 | IC50 | = | 19440.0 | nM | 4.71 | Cytotoxicity against human MCF7 cells expressing PKM2 assessed as inhibition of ... | 38408027 |
| 4T1 | IC50 | = | 20900.0 | nM | 4.68 | Cytotoxicity against mouse 4T1 cells cultured as 2D cells assessed as inhibition... | 38408027 |
| COLO 205 | IC50 | = | 46350.0 | nM | 4.33 | Cytotoxicity against human COLO 205 cells expressing PKM2 assessed as inhibition... | 38408027 |
| A549 | IC50 | = | 48330.0 | nM | 4.32 | Cytotoxicity against human A549 cells expressing PKM2 assessed as inhibition of ... | 38408027 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38408027 | 10.1021/acs.jmedchem.3c01512 | Pyruvate kinase PKM | 1 |
| 38408027 | 10.1021/acs.jmedchem.3c01512 | COLO 205 | 1 |
| 38408027 | 10.1021/acs.jmedchem.3c01512 | A549 | 1 |
| 38408027 | 10.1021/acs.jmedchem.3c01512 | MCF7 | 1 |
| 38408027 | 10.1021/acs.jmedchem.3c01512 | 4T1 | 1 |
| 38408027 | 10.1021/acs.jmedchem.3c01512 | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine