Compound Detail
CHEMBL1233663
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O=c1[nH]cnc2c([C@@H]3N[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c[nH]c12
Basic Information
| ChEMBL ID | CHEMBL1233663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJTAXXUIRYOXBT-KUBHLMPHSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
346.2
MW (Da)
-1.90
ALogP
7
HBA
7
HBD
180.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Hypoxanthine-guanine phosphoribosyltransferase CHEMBL2360 | Ki | 8.74 | 7.67 | 1.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1.0 | nM | 9.0 | Inhibition of Plasmodium falciparum HGXPRT expressed in Escherichia coli BL21 (D... | 30964283 |
| Hypoxanthine-guanine phosphoribosyltransferase | Ki | = | 1.8 | nM | 8.74 | Inhibition of human HGPRT assessed as inhibitor constant for enzyme-inhibitor-su... | 30964283 |
| Hypoxanthine-guanine phosphoribosyltransferase | Ki | = | 250.0 | nM | 6.6 | Inhibition of human HGPRT assessed as inhibitor constant for enzyme-inhibitor co... | 30964283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30964283 | 10.1021/acs.jmedchem.9b00182 | Unchecked | 2 |
| 30964283 | 10.1021/acs.jmedchem.9b00182 | Hypoxanthine-guanine phosphoribosyltransferase | 2 |
Data from ChEMBL 36 via Core Engine