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Compound Detail

CHEMBL135287

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CC1=C(CCCCCC(=O)O)C(=O)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL135287
Phase Preclinical
Structure Type MOL
InChI Key ICGRXHWXPCXIKM-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

286.3
MW (Da)
3.42
ALogP
3
HBA
1
HBD
71.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H18O4
MW 286.33
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 1.03

Activity Summary

IC50 8 meas. best 6.3
Ki 2 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutathione reductase
CHEMBL5061
 IC50 6.3 5.825 500.0 2
Glutathione reductase, mitochondrial
CHEMBL2755
 IC50 5.75 5.594 1800.0 5
Plasmodium falciparum
CHEMBL364
 IC50 5.46 5.46 3500.0 1
Glutathione reductase
CHEMBL5061
 Ki 5.44 5.44 3600.0 1
Glutathione reductase, mitochondrial
CHEMBL2755
 Ki 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutathione reductase IC50 = 500.0 nM 6.3 In vitro inhibition of Plasmodium falciparum Glutathione Reductase 11708927
Glutathione reductase, mitochondrial IC50 = 1800.0 nM 5.75 Inhibitory concentration against human glutathione reductase in the absence of g... 15537352
Glutathione reductase, mitochondrial IC50 = 2600.0 nM 5.58 In vitro inhibition of human Glutathione Reductase 11708927
Glutathione reductase, mitochondrial IC50 = 2700.0 nM 5.57 Inhibitory concentration against human glutathione reductase in the absence of g... 15537352
Glutathione reductase, mitochondrial IC50 = 2700.0 nM 5.57 Inhibitory concentration against human glutathione reductase in the presence of ... 15537352
Glutathione reductase, mitochondrial IC50 = 3200.0 nM 5.5 Inhibitory concentration against human glutathione reductase 15537352
Plasmodium falciparum IC50 = 3500.0 nM 5.46 Inhibitory concentration against Plasmodium falciparum FcBIR 15537352
Glutathione reductase Ki = 3600.0 nM 5.44 Inhibitory concentration against Plasmodium falciparum glutathione reductase 15537352
Glutathione reductase, mitochondrial Ki = 3700.0 nM 5.43 Inhibitory concentration against human glutathione reductase 15537352
Glutathione reductase IC50 = 4500.0 nM 5.35 Inhibitory concentration against Plasmodium falciparum glutathione reductase 15537352

Literature References

PubMed DOI Target Context # Activities
15537352 10.1021/jm0497545 Glutathione reductase, mitochondrial 5
11708927 10.1021/jm010268g Glutathione reductase 2
11708927 10.1021/jm010268g Glutathione reductase, mitochondrial 2
15537352 10.1021/jm0497545 Glutathione reductase 2
30996858 10.1039/C8MD00582F HepG2 2
11708927 10.1021/jm010268g Plasmodium falciparum 1
11170645 10.1021/jm001079l Trypanothione reductase 1
11170645 10.1021/jm001079l ADMET 1
11170645 10.1021/jm001079l Trypanosoma cruzi 1
11170645 10.1021/jm001079l Trypanosoma brucei 1
15537352 10.1021/jm0497545 Plasmodium falciparum 1
15537352 10.1021/jm0497545 MRC5 1

Data from ChEMBL 36 via Core Engine