Compound Detail
CHEMBL5569778
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Basic Information
| ChEMBL ID | CHEMBL5569778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRKBXMDFJSWCQP-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
4.21
ALogP
6
HBA
1
HBD
51.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.64
Kd 1 meas. best 9.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pyruvate kinase PKM CHEMBL1075189 | Kd | 9.04 | 9.04 | 0.9 | 1 |
| Pyruvate kinase PKM CHEMBL1075189 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| 4T1 CHEMBL612589 | IC50 | 4.84 | 4.735 | 14380.0 | 2 |
| COLO 205 CHEMBL614561 | IC50 | 4.74 | 4.74 | 18330.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.7 | 4.7 | 19800.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.33 | 4.33 | 47000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pyruvate kinase PKM | Kd | = | 0.915 | nM | 9.04 | Binding affinity to human PKM2 expressed in Escherichia coli assessed as dissoci... | 38408027 |
| Pyruvate kinase PKM | IC50 | = | 23.0 | nM | 7.64 | Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated ... | 38408027 |
| 4T1 | IC50 | = | 14380.0 | nM | 4.84 | Cytotoxicity against mouse 4T1 cells cultured as 2D cells assessed as inhibition... | 38408027 |
| COLO 205 | IC50 | = | 18330.0 | nM | 4.74 | Cytotoxicity against human COLO 205 cells expressing PKM2 assessed as inhibition... | 38408027 |
| MCF7 | IC50 | = | 19800.0 | nM | 4.7 | Cytotoxicity against human MCF7 cells expressing PKM2 assessed as inhibition of ... | 38408027 |
| 4T1 | IC50 | = | 23270.0 | nM | 4.63 | Cytotoxicity against mouse 4T1 cells cultured as 3D tumor spheroids assessed as ... | 38408027 |
| A549 | IC50 | = | 47000.0 | nM | 4.33 | 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 | 4T1 | 16 |
| 38408027 | 10.1021/acs.jmedchem.3c01512 | 4T1-Red-FLuc | 9 |
| 38408027 | 10.1021/acs.jmedchem.3c01512 | Unchecked | 5 |
| 38408027 | 10.1021/acs.jmedchem.3c01512 | Pyruvate kinase PKM | 3 |
| 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 | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine