Compound Detail
CHEMBL3578112
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Basic Information
| ChEMBL ID | CHEMBL3578112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IICJQMTZDCFHBO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
511.4
MW (Da)
-1.96
ALogP
10
HBA
7
HBD
231.4
PSA (Ų)
0.13
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hypoxanthine-guanine phosphoribosyltransferase CHEMBL2360 | Ki | 7.4 | 7.4 | 40.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.7 | 5.75 | 200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hypoxanthine-guanine phosphoribosyltransferase | Ki | = | 40.0 | nM | 7.4 | Inhibition of human HGPRT | 25915781 |
| Unchecked | Ki | = | 200.0 | nM | 6.7 | Inhibition of hexa-his tagged Helicobacter pylori XGHPRT using guanine and PRib-... | 33891818 |
| Unchecked | Ki | = | 15900.0 | nM | 4.8 | Inhibition of N-terminal hexa-histidine tagged Mycobacterium tuberculosis HGPRT ... | 25915781 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25915781 | 10.1021/acs.jmedchem.5b00611 | Unchecked | 2 |
| 25915781 | 10.1021/acs.jmedchem.5b00611 | Hypoxanthine-guanine phosphoribosyltransferase | 1 |
| 33891818 | 10.1021/acs.jmedchem.0c02184 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine