Compound Detail
CHEMBL3603852
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Basic Information
| ChEMBL ID | CHEMBL3603852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILBDHOLNBGXFEF-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
436.4
MW (Da)
0.40
ALogP
8
HBA
4
HBD
159.6
PSA (Ų)
0.25
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.72
IC50 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Hypoxanthine-guanine phosphoribosyltransferase CHEMBL2360 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.62 | 5.46 | 2400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycobacterium tuberculosis | IC50 | = | 1100.0 | nM | 5.96 | Antibacterial activity against Mycobacterium tuberculosis | 33891818 |
| Plasmodium falciparum | IC50 | = | 1500.0 | nM | 5.82 | Antibacterial activity against Plasmodium falciparum | 33891818 |
| Hypoxanthine-guanine phosphoribosyltransferase | Ki | = | 1900.0 | nM | 5.72 | Inhibition of human HGPRT by spectrophotometric assay | 26275679 |
| Unchecked | Ki | = | 2400.0 | nM | 5.62 | Inhibition of Plasmodium falciparum HGXPRT by spectrophotometric assay | 26275679 |
| Unchecked | Ki | = | 5000.0 | nM | 5.3 | Inhibition of hexa-his tagged Helicobacter pylori XGHPRT using guanine and PRib-... | 33891818 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26275679 | 10.1016/j.bmc.2015.07.038 | Hypoxanthine-guanine phosphoribosyltransferase | 1 |
| 26275679 | 10.1016/j.bmc.2015.07.038 | Unchecked | 1 |
| 33891818 | 10.1021/acs.jmedchem.0c02184 | Unchecked | 1 |
| 33891818 | 10.1021/acs.jmedchem.0c02184 | Plasmodium falciparum | 1 |
| 33891818 | 10.1021/acs.jmedchem.0c02184 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine