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Compound Detail

CHEMBL89732

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O=S(=O)(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1cc(Br)c(Br)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL89732
Phase Preclinical
Structure Type MOL
InChI Key OIUFCVLTTOUMIZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

665.9
MW (Da)
5.26
ALogP
7
HBA
2
HBD
77.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28Br2ClN5O2S2
MW 665.90
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.57

Activity Summary

IC50 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.92 8.92 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1.2 nM 8.92 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcB1 12182868

Literature References

PubMed DOI Target Context # Activities
12182868 10.1016/s0960-894x(02)00475-4 Plasmodium falciparum 2
12182868 10.1016/s0960-894x(02)00475-4 MRC5 1

Data from ChEMBL 36 via Core Engine