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Compound Detail

CHEMBL1928286

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Nc1nc2ncc(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1928286
Phase Preclinical
Structure Type MOL
InChI Key KGQUYNXSNQRMDB-SUGPNEFASA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

762.3
MW (Da)
-1.68
ALogP
22
HBA
9
HBD
412.2
PSA (Ų)
0.07
QED
3
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22N10O17P4
MW 762.31
Aromatic Rings 4
Heavy Atoms 48
NP-Likeness 0.78

Activity Summary

Kd 5 meas. best 6.33
IC50 4 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase
CHEMBL3217379
 IC50 6.36 6.36 440.0 2
Unchecked
CHEMBL612545
 IC50 6.36 6.36 440.0 2
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase
CHEMBL3217379
 Kd 6.33 6.33 470.0 2
Unchecked
CHEMBL612545
 Kd 6.33 6.1233 470.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 440.0 nM 6.36 Compound was tested for Inhibitory activity against HPPK Receptor 11311059
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase IC50 = 440.0 nM 6.36 Inhibition of Escherichia coli HPPK using 6-hydroxymethyl-7,8-dihydropterin as s... 22169600
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase IC50 = 440.0 nM 6.36 Inhibition of Escherichia coli HPPK using [alpha-33P]ATP after 30 mins 22727779
Unchecked IC50 = 440.0 nM 6.36 Inhibition of Escherichia coli HPPK incubated for 30 mins 33199204
Unchecked Kd = 470.0 nM 6.33 Compound was tested for binding affinity towards HPPK Receptor with Mg 2 11311059
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase Kd = 470.0 nM 6.33 Binding affinity to Escherichia coli HPPK using 6-hydroxymethyl-7,8-dihydropteri... 22169600
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase Kd = 470.0 nM 6.33 Binding affinity to Escherichia coli HPPK 22727779
Unchecked Kd = 470.0 nM 6.33 Binding affinity to Escherichia coli BL21 (DE3) HPPK in presence of Mg2+ by fluo... 33199204
Unchecked Kd = 1930.0 nM 5.71 Compound was tested for the binding affinity towards HPPK Receptor without Mg 2 11311059

Literature References

PubMed DOI Target Context # Activities
11311059 10.1021/jm0004493 Unchecked 3
22169600 10.1016/j.bmc.2011.11.032 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase 2
22727779 10.1016/j.bmc.2012.05.060 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase 2
33199204 10.1016/j.bmc.2020.115847 Unchecked 2

Data from ChEMBL 36 via Core Engine