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Compound Detail

CHEMBL98566

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O=C(CN1CCCCC1)Nc1cc(CO)cc(Nc2ccnc3cc(Cl)ccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL98566
Phase Preclinical
Structure Type MOL
InChI Key XFHCCMSULFLQGX-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

424.9
MW (Da)
4.55
ALogP
5
HBA
3
HBD
77.5
PSA (Ų)
0.54
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 C23H25ClN4O2
MW 424.93
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.56

Activity Summary

IC50 6 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.35 7.0733 44.5 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 44.5 nM 7.35 Inhibitory activity against chloroquine-resistant Plasmodium falciparum FcB1R 11495593
Plasmodium falciparum IC50 = 44.5 nM 7.35 Antimalarial activity after 24 hrs against chloroquine-resistant Plasmodium falc... 18226428
Plasmodium falciparum IC50 = 89.6 nM 7.05 Inhibitory activity against chloroquine-resistant Plasmodium falciparum THAI 11495593
Plasmodium falciparum IC50 = 89.6 nM 7.05 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum THAI/T... 18226428
Plasmodium falciparum IC50 = 151.6 nM 6.82 Inhibitory activity against chloroquine-resistant Plasmodium falciparum K1 11495593
Plasmodium falciparum IC50 = 151.6 nM 6.82 Antimalarial activity after 24 hrs against chloroquine-resistant Plasmodium falc... 18226428

Literature References

PubMed DOI Target Context # Activities
11495593 10.1021/jm010842o MRC5 8
11495593 10.1021/jm010842o ADMET 6
11495593 10.1021/jm010842o Plasmodium falciparum 3
18226428 10.1016/j.ejmech.2007.11.003 Plasmodium falciparum 3
11495593 10.1021/jm010842o Mus musculus 2
18226428 10.1016/j.ejmech.2007.11.003 Plasmodium berghei 2
18226428 10.1016/j.ejmech.2007.11.003 Unchecked 1
18226428 10.1016/j.ejmech.2007.11.003 MRC5 1
18226428 10.1016/j.ejmech.2007.11.003 Mus musculus 1

Data from ChEMBL 36 via Core Engine