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Compound Detail

CHEMBL319162

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O=C(CN1CCCCC1)Nc1cc(CN2CCN(CCO)CC2)cc(Nc2ccnc3cc(Cl)ccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL319162
Phase Preclinical
Structure Type MOL
InChI Key CZQSONVHXQDMEG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

537.1
MW (Da)
4.17
ALogP
7
HBA
3
HBD
84.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H37ClN6O2
MW 537.11
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.68

Activity Summary

IC50 1 meas. best 7.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.94 7.94 11.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 11.5 nM 7.94 Inhibitory activity against chloroquine-resistant Plasmodium falciparum FcB1R 11495593

Literature References

PubMed DOI Target Context # Activities
11495593 10.1021/jm010842o MRC5 3
11495593 10.1021/jm010842o ADMET 3
11495593 10.1021/jm010842o Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine