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Compound Detail

CHEMBL2170943

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CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170943
Phase Preclinical
Structure Type MOL
InChI Key SPCVDRWAFFUROT-OJSPLJLUSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
4.13
ALogP
4
HBA
2
HBD
61.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24FN3O2S
MW 425.53
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.82

Activity Summary

IC50 7 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucose-6-phosphate 1-dehydrogenase
CHEMBL2169726
 IC50 6.05 5.885 900.0 2
Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase
CHEMBL4295620
 IC50 6.05 6.05 900.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.64 5.5325 2300.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucose-6-phosphate 1-dehydrogenase IC50 = 900.0 nM 6.05 Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hr... 22813531
Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase IC50 = 900.0 nM 6.05 Competitive inhibition of Plasmodium falciparum G6PD-6PGL using G6P as substrate... 29407943
Glucose-6-phosphate 1-dehydrogenase IC50 = 1900.0 nM 5.72 Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 45 m... 22813531
Plasmodium falciparum IC50 = 2300.0 nM 5.64 Antimalarial activity against Plasmodium falciparum 3D7 incubated for 48 hrs fol... 35239352
Plasmodium falciparum IC50 = 2340.0 nM 5.63 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ce... 22813531
Plasmodium falciparum IC50 = 3710.0 nM 5.43 Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 ce... 22813531
Plasmodium falciparum IC50 = 3700.0 nM 5.43 Antimalarial activity against Chloroquine-resistant Plasmodium falciparum Dd2 in... 35239352

Literature References

PubMed DOI Target Context # Activities
22813531 10.1021/jm300833h Plasma 6
22813531 10.1021/jm300833h ADMET 4
22813531 10.1021/jm300833h No relevant target 4
22813531 10.1021/jm300833h Glucose-6-phosphate 1-dehydrogenase 3
22813531 10.1021/jm300833h Unchecked 2
22813531 10.1021/jm300833h Plasmodium falciparum 2
35239352 10.1021/acs.jmedchem.1c01577 Plasmodium falciparum 2
22813531 10.1021/jm300833h Hepatocyte 1
22813531 10.1021/jm300833h Liver 1
22813531 10.1021/jm300833h Liver microsomes 1
29407943 10.1016/j.ejmech.2018.01.044 Glucose-6-phosphate 1-dehydrogenase 1
29407943 10.1016/j.ejmech.2018.01.044 Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase 1

Data from ChEMBL 36 via Core Engine