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Compound Detail

CHEMBL278722

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CC1(C)Oc2c(c3nc4ccccc4nc3c3ccccc23)CC1S(=O)(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL278722
Phase Preclinical
Structure Type MOL
InChI Key HCHJSOSREULXTE-UHFFFAOYSA-N
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
3.91
ALogP
5
HBA
1
HBD
89.4
PSA (Ų)
0.30
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O4S
MW 394.45
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness 0.48

Activity Summary

IC50 9 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.78 5.6333 1670.0 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1670.0 nM 5.78 In vitro antimalarial activity for Plasmodium falciparum W2 14980653
Plasmodium falciparum IC50 = 1670.0 nM 5.78 Antiplasmodial activity against Plasmodium falciparum BHz26/86 assessed as reduc... 33158575
Plasmodium falciparum IC50 = 1670.0 nM 5.78 Antiplasmodial activity against Plasmodium falciparum HB3 assessed as reduction ... 33158575
Plasmodium falciparum IC50 = 1670.0 nM 5.78 Antiplasmodial activity against Plasmodium falciparum D6 assessed as reduction i... 33158575
Plasmodium falciparum IC50 = 1670.0 nM 5.78 Antiplasmodial activity against Plasmodium falciparum W2 assessed as reduction i... 33158575
Plasmodium falciparum IC50 = 1750.0 nM 5.76 In vitro antimalarial activity for Plasmodium falciparum BHz26/86 14980653
Plasmodium falciparum IC50 = 2430.0 nM 5.61 In vitro antimalarial activity for Plasmodium falciparum D6 14980653
Plasmodium falciparum IC50 = 6000.0 nM 5.22 Antimicrobial activity against Plasmodium falciparum 20185316
Plasmodium falciparum IC50 = 6140.0 nM 5.21 In vitro antimalarial activity for Plasmodium falciparum HB3 14980653

Literature References

PubMed DOI Target Context # Activities
14980653 10.1016/j.bmcl.2003.12.069 Plasmodium berghei 9
14980653 10.1016/j.bmcl.2003.12.069 Plasmodium falciparum 4
33158575 10.1016/j.ejmech.2020.112962 Plasmodium falciparum 4
20185316 10.1016/j.bmc.2010.01.068 Plasmodium falciparum 1
24095760 10.1016/j.ejmech.2013.07.057 Plasmodium berghei 1
33158575 10.1016/j.ejmech.2020.112962 Plasmodium berghei 1

Data from ChEMBL 36 via Core Engine