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Compound Detail

CHEMBL5172261

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COc1cc(F)ccc1-c1cnc2sc(N3CCC(CN)(CS(=O)(=O)N(C)C)CC3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5172261
Phase Preclinical
Structure Type MOL
InChI Key IVUMODKPPPNARP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
2.04
ALogP
9
HBA
1
HBD
106.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27FN6O3S2
MW 482.61
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.54

Activity Summary

EC50 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.28 7.28 53.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 53.0 nM 7.28 Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr... 35229610

Literature References

PubMed DOI Target Context # Activities
35229610 10.1021/acs.jmedchem.1c01995 No relevant target 2
35229610 10.1021/acs.jmedchem.1c01995 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine