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Compound Detail

CHEMBL4290716

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Nc1nc2c(ncn2[C@@H]2CN(C(=O)CCP(=O)(O)O)C[C@H]2OC[C@@H](O)P(=O)(O)O)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4290716
Phase Preclinical
Structure Type MOL
InChI Key RBYFDIJTTUISNF-MRTMQBJTSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

496.3
MW (Da)
-2.47
ALogP
10
HBA
7
HBD
254.4
PSA (Ų)
0.19
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 C14H22N6O10P2
MW 496.31
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.06

Activity Summary

Ki 5 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hypoxanthine-guanine phosphoribosyltransferase
CHEMBL2360
 Ki 8.52 8.52 3.0 2
Unchecked
CHEMBL612545
 Ki 8.15 8.125 7.0 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 = 3.0 nM 8.52 Inhibition of recombinant human HGPRT using fixed concentration of guanine and v... 30265958
Hypoxanthine-guanine phosphoribosyltransferase Ki = 3.0 nM 8.52 Inhibition of human HGPRT using Prib-PP as substrate by Hanes-plot based method 30964283
Unchecked Ki = 7.0 nM 8.15 Inhibition of Plasmodium falciparum HGXPRT using Prib-PP as substrate by Hanes-p... 30964283
Unchecked Ki = 8.0 nM 8.1 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 Mycobacterium tuberculosis 4
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 A549 1
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