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Compound Detail

CHEMBL4282830

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O=C(CCP(=O)(O)O)N1C[C@@H](n2cnc3c(O)ncnc32)[C@H](OC[C@@H](O)P(=O)(O)O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4282830
Phase Preclinical
Structure Type MOL
InChI Key XXJLQNZZPDHXLI-KKZNHRDASA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

481.3
MW (Da)
-1.64
ALogP
10
HBA
6
HBD
228.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H21N5O10P2
MW 481.30
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.04

Activity Summary

Ki 5 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hypoxanthine-guanine phosphoribosyltransferase
CHEMBL2360
 Ki 9.0 8.945 1.0 2
Unchecked
CHEMBL612545
 Ki 8.7 8.46 2.0 2
Hypoxanthine-guanine phosphoribosyltransferase
CHEMBL4295584
 Ki 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hypoxanthine-guanine phosphoribosyltransferase Ki = 1.0 nM 9.0 Inhibition of human HGPRT using fixed concentration of guanine and variable conc... 30265958
Hypoxanthine-guanine phosphoribosyltransferase Ki = 1.3 nM 8.89 Inhibition of human HGPRT using Prib-PP as substrate by Hanes-plot based method 30964283
Unchecked Ki = 2.0 nM 8.7 Inhibition of Plasmodium falciparum HGXPRT using Prib-PP as substrate by Hanes-p... 30964283
Unchecked Ki = 6.0 nM 8.22 Inhibition of Plasmodium vivax HGPRT using Prib-PP as substrate by Hanes-plot ba... 30964283
Hypoxanthine-guanine phosphoribosyltransferase Ki = 60.0 nM 7.22 Inhibition of Mycobacterium tuberculosis recombinant N-terminal 6His-tagged HGPR... 30265958

Literature References

PubMed DOI Target Context # Activities
30265958 10.1016/j.ejmech.2018.09.039 Hypoxanthine-guanine phosphoribosyltransferase 2
30964283 10.1021/acs.jmedchem.9b00182 Unchecked 2
30265958 10.1016/j.ejmech.2018.09.039 Unchecked 1
30964283 10.1021/acs.jmedchem.9b00182 Hypoxanthine-guanine phosphoribosyltransferase 1

Data from ChEMBL 36 via Core Engine