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Compound Detail

CHEMBL1928285

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CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CCC(SC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1928285
Phase Preclinical
Structure Type MOL
InChI Key LXHMIPYFQUZUMS-FUKGTJLDSA-N
2
Targets
14
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

628.7
MW (Da)
-1.02
ALogP
16
HBA
7
HBD
247.8
PSA (Ų)
0.16
QED
3
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H36N12O5S
MW 628.72
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -0.03

Activity Summary

Ki 8 meas. best 5.96
IC50 3 meas. best 5.5
Kd 3 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.96 4.7057 1100.0 7
Unchecked
CHEMBL612545
 Kd 5.6 5.6 2500.0 1
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase
CHEMBL3217379
 Kd 5.59 5.59 2550.0 2
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase
CHEMBL3217379
 IC50 5.5 5.5 3160.0 2
Unchecked
CHEMBL612545
 IC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1100.0 nM 5.96 Inhibition of Escherichia coli HPPK using 6-hydroxymethyl-7,8-dihydropterin as s... 33214838
Unchecked Kd = 2500.0 nM 5.6 Binding affinity to Escherichia coli HPPK 34778775
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase Kd = 2550.0 nM 5.59 Binding affinity to Escherichia coli HPPK using 6-hydroxymethyl-7,8-dihydropteri... 22169600
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase Kd = 2550.0 nM 5.59 Binding affinity to Escherichia coli HPPK 22727779
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase IC50 = 3160.0 nM 5.5 Inhibition of Escherichia coli HPPK using 6-hydroxymethyl-7,8-dihydropterin as s... 22169600
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase IC50 = 3160.0 nM 5.5 Inhibition of Escherichia coli HPPK using [alpha-33P]ATP after 30 mins 22727779
Unchecked IC50 = 3200.0 nM 5.5 Inhibition of Escherichia coli HPPK 34778775
Unchecked Ki = 12000.0 nM 4.92 Inhibition of bacterial DfrB3 expressed in Escherichia coli BL21 (DE3) using dih... 33214838
Unchecked Ki = 20000.0 nM 4.7 Inhibition of recombinant His6-tagged bacterial DfrB1 expressed in Escherichia c... 33214838
Unchecked Ki = 35000.0 nM 4.46 Inhibition of bacterial DfrB4 expressed in Escherichia coli BL21 (DE3) using dih... 33214838
Unchecked Ki = 49000.0 nM 4.31 Inhibition of bacterial DfrB2 expressed in Escherichia coli BL21 (DE3) using dih... 33214838
Unchecked Ki = 49000.0 nM 4.31 Inhibition of bacterial DfrB5 expressed in Escherichia coli BL21 (DE3) using dih... 33214838
Unchecked Ki = 52000.0 nM 4.28 Inhibition of bacterial DfrB7 expressed in Escherichia coli BL21 (DE3) using dih... 33214838

Literature References

PubMed DOI Target Context # Activities
33214838 10.1021/acsmedchemlett.0c00393 Unchecked 8
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
34778775 10.1039/D1MD00237F Unchecked 2

Data from ChEMBL 36 via Core Engine