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Compound Detail

CHEMBL287540

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O=C1C(N2CC2)=C(N2CC2)C(=O)c2c(OS(=O)(=O)Cc3ccccc3)cccc21

Basic Information

ChEMBL ID CHEMBL287540
Phase Preclinical
Structure Type MOL
InChI Key PVTNRGXREKAOCD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
1.82
ALogP
7
HBA
0
HBD
83.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O5S
MW 410.45
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.28

Activity Summary

IC50 1 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2400.0 nM 5.62 In vitro antimalarial activity against human malaria parasite, P falciparum (Vie... 2033589

Literature References

PubMed DOI Target Context # Activities
2738880 10.1021/jm00127a012 Mus musculus 5
2738880 10.1021/jm00127a012 L1210 4
2033589 10.1021/jm00109a016 Unchecked 1

Data from ChEMBL 36 via Core Engine