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Compound Detail

CHEMBL370662

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O=P(O)(O)C(Nc1cccc(Br)c1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL370662
Phase Preclinical
Structure Type MOL
InChI Key SYHPXVAOJHTCRU-UHFFFAOYSA-N
7
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

346.0
MW (Da)
1.50
ALogP
3
HBA
5
HBD
127.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H10BrNO6P2
MW 346.01
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.62

Activity Summary

IC50 13 meas. best 6.04
Ki 7 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase
CHEMBL4151
 Ki 6.4 5.7717 400.0 6
Carbonic anhydrase 14
CHEMBL3510
 IC50 6.04 6.04 911.0 1
Hexokinase
CHEMBL4151
 IC50 6.02 6.02 950.0 3
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 5.92 5.4133 1200.0 3
Unchecked
CHEMBL612545
 Ki 5.92 5.92 1200.0 1
Vacuolar-type proton translocating pyrophosphatase 1
CHEMBL4386
 IC50 5.42 5.42 3800.0 1
Carbonic anhydrase 1
CHEMBL261
 IC50 5.08 5.08 8285.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 4.43 4.43 37400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase Ki = 400.0 nM 6.4 Inhibition of Trypanosoma cruzi hexokinase in presence of D-glucose, 1 mM ATP an... 17329254
Hexokinase Ki = 600.0 nM 6.22 Inhibition of Trypanosoma cruzi hexokinase in presence of ATP, 2 mM D-glucose an... 17329254
Carbonic anhydrase 14 IC50 = 911.0 nM 6.04 Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins b... 24650641
Hexokinase IC50 = 950.0 nM 6.02 Inhibitory activity against Trypanosoma cruzi hexokinase 16392806
Hexokinase IC50 = 954.99 nM 6.02 Inhibitory activity against Trypanosoma cruzi hexokinase 16392806
Hexokinase IC50 = 950.0 nM 6.02 Inhibition of Trypanosoma cruzi hexokinase 17329254
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of the ATP-mediated HIV1 reverse transcriptase D67N/K70R/T215F/K219Q ... 18789701
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of the ATP-mediated HIV1 reverse transcriptase D67N/K70R/T215F/K219Q ... 18789701
Trypanosoma cruzi IC50 = 1200.0 nM 5.92 Effect on glucose consumption in digitonin permeablized Trypanosoma cruzi 17329254
Unchecked Ki = 1200.0 nM 5.92 Mixed-type inhibition of Trypanosoma cruzi epimastigotes hexokinase using D-gluc... 28161253
Hexokinase Ki = 1200.0 nM 5.92 Inhibition of Trypanosoma cruzi hexokinase in presence of ATP, 2 mM D-glucose an... 17329254
Hexokinase Ki = 2600.0 nM 5.58 Inhibition of glycosomal Trypanosoma cruzi hexokinase in presence of ATP, 2 mM D... 17329254
Hexokinase Ki = 2900.0 nM 5.54 Inhibition of glycosomal Trypanosoma cruzi hexokinase in presence of D-glucose, ... 17329254
Vacuolar-type proton translocating pyrophosphatase 1 IC50 = 3800.0 nM 5.42 Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase ex... 16162013
Trypanosoma cruzi IC50 = 7000.0 nM 5.16 Antitrypanosomal activity against Trypanosoma cruzi epimastigotes in liver infus... 28161253
Trypanosoma cruzi IC50 = 7000.0 nM 5.16 Growth inhibition of Trypanosoma cruzi epimastigotes 17329254
Carbonic anhydrase 1 IC50 = 8285.0 nM 5.08 Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... 24650641
Hexokinase Ki = 10600.0 nM 4.97 Inhibition of glycosomal Trypanosoma cruzi hexokinase in presence of D-glucose, ... 17329254
72 kDa type IV collagenase IC50 = 37400.0 nM 4.43 Inhibition of APMA-activated recombinant human MMP2 using Mca-Pro-Leu-Gly-Leu-Dp... 24071448

Literature References

PubMed DOI Target Context # Activities
17329254 10.1074/jbc.m607286200 Trypanosoma cruzi 12
17329254 10.1074/jbc.m607286200 Hexokinase 7
18789701 10.1016/j.bmc.2008.08.047 Unchecked 3
16392806 10.1021/jm0582625 Hexokinase 2
29478802 10.1016/j.bmc.2018.02.017 Human immunodeficiency virus type 1 reverse transcriptase 1
16162013 10.1021/jm058220g Vacuolar-type proton translocating pyrophosphatase 1 1
24650641 10.1016/j.bmcl.2014.03.001 Carbonic anhydrase 2 1
24650641 10.1016/j.bmcl.2014.03.001 Carbonic anhydrase 1 1
24071448 10.1016/j.bmc.2013.08.054 72 kDa type IV collagenase 1
24071448 10.1016/j.bmc.2013.08.054 Neutrophil collagenase 1
24071448 10.1016/j.bmc.2013.08.054 Matrix metalloproteinase-9 1
24071448 10.1016/j.bmc.2013.08.054 Matrix metalloproteinase-14 1
24071448 10.1016/j.bmc.2013.08.054 Hydroxyapatite 1
24071448 10.1016/j.bmc.2013.08.054 NON-PROTEIN TARGET 1
24071448 10.1016/j.bmc.2013.08.054 HepG2 1
18789701 10.1016/j.bmc.2008.08.047 NCI-H460 1
18789701 10.1016/j.bmc.2008.08.047 SF-268 1
18789701 10.1016/j.bmc.2008.08.047 MCF7 1
16392806 10.1021/jm0582625 Dictyostelium discoideum 1
16392806 10.1021/jm0582625 ADMET 1

Data from ChEMBL 36 via Core Engine