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Compound Detail

CHEMBL474910

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Clc1ccc2nc3[nH]c4ccccc4c3c(NCCN3CCCC3)c2c1

Basic Information

ChEMBL ID CHEMBL474910
Phase Preclinical
Structure Type MOL
InChI Key QOIAZKYKNOHSOM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

364.9
MW (Da)
5.03
ALogP
3
HBA
2
HBD
44.0
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21ClN4
MW 364.88
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.21

Activity Summary

IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 3000.0 nM 5.52 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum Ghan... 19364118

Literature References

PubMed DOI Target Context # Activities
19364118 10.1021/jm801490z Unchecked 1
19364118 10.1021/jm801490z Nucleic Acid 1
19364118 10.1021/jm801490z Histidine-rich protein PFHRP-II 1
19364118 10.1021/jm801490z Plasmodium falciparum 1
19364118 10.1021/jm801490z ADMET 1

Data from ChEMBL 36 via Core Engine