Compound Detail
CHEMBL525149
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Basic Information
| ChEMBL ID | CHEMBL525149 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUBIUOFPWZSBMU-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
307.3
MW (Da)
2.94
ALogP
5
HBA
2
HBD
82.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.01
Kd 1 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 7.12 | 7.12 | 75.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.01 | 7.01 | 98.4 | 1 |
| Hexose transporter 1 CHEMBL4697 | IC50 | 6.69 | 6.69 | 205.0 | 1 |
| Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535 | IC50 | 6.59 | 6.59 | 254.0 | 1 |
| Glucose transporter CHEMBL3431938 | IC50 | 6.49 | 6.49 | 322.0 | 1 |
| Thymidylate synthase CHEMBL2555 | IC50 | 4.73 | 4.73 | 18550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 75.2 | nM | 7.12 | Binding affinity to Escherichia coli C-terminal hexahistidine tagged DHFR assess... | 34802838 |
| Unchecked | IC50 | = | 98.36 | nM | 7.01 | Inhibition of Escherichia coli C-terminal hexahistidine tagged DHFR incubated fo... | 34802838 |
| Hexose transporter 1 | IC50 | = | 205.0 | nM | 6.69 | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... | - |
| Solute carrier family 2, facilitated glucose transporter member 1 | IC50 | = | 254.0 | nM | 6.59 | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... | - |
| Glucose transporter | IC50 | = | 322.0 | nM | 6.49 | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... | - |
| Thymidylate synthase | IC50 | = | 18550.0 | nM | 4.73 | Inhibition of Escherichia coli N-terminal hexahstidine-tagged TS by steady-state... | 34802838 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34802838 | 10.1016/j.ejmech.2021.113979 | Escherichia coli | 9 |
| 34802838 | 10.1016/j.ejmech.2021.113979 | Unchecked | 6 |
| 34802838 | 10.1016/j.ejmech.2021.113979 | Acinetobacter baumannii | 6 |
| 34802838 | 10.1016/j.ejmech.2021.113979 | Klebsiella pneumoniae | 5 |
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| 34802838 | 10.1016/j.ejmech.2021.113979 | Thymidylate synthase | 3 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 2 |
| - | 10.6019/CHEMBL3433997 | Glucose transporter | 2 |
| - | 10.6019/CHEMBL3433997 | Solute carrier family 2, facilitated glucose transporter member 1 | 2 |
| 34802838 | 10.1016/j.ejmech.2021.113979 | Staphylococcus aureus | 2 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
| 20485427 | 10.1038/nature09107 | Unchecked | 1 |
| 34802838 | 10.1016/j.ejmech.2021.113979 | Enterococcus faecium | 1 |
Data from ChEMBL 36 via Core Engine