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Compound Detail

CHEMBL584678

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Cc1cc(Cl)ccc1CNC(=O)CC1(C)CC2(CCCCC2)OO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL584678
Phase Preclinical
Structure Type MOL
InChI Key GHYWYVGVFWHSEA-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

351.9
MW (Da)
4.47
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26ClNO3
MW 351.87
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.22

Activity Summary

EC50 4 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.66 7.585 22.0 2
NHDF
CHEMBL614200
 EC50 6.0 6.0 1000.0 1
Unchecked
CHEMBL612545
 EC50 4.35 4.35 45000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 22.0 nM 7.66 Antimalarial activity against Plasmodium falciparum 3D7 infected in human O+ ery... 19699641
Plasmodium falciparum EC50 = 31.0 nM 7.51 Antimalarial activity against Plasmodium falciparum Dd2 infected in human O+ ery... 19699641
NHDF EC50 = 1000.0 nM 6.0 Cytotoxicity against NHDF after 4 days by Alamar blue assay 19699641
Unchecked EC50 = 45000.0 nM 4.35 Selectivity index, EC50 for NHDF to EC50 for Plasmodium falciparum 3D7 19699641

Literature References

PubMed DOI Target Context # Activities
19699641 10.1016/j.bmcl.2009.08.024 No relevant target 2
19699641 10.1016/j.bmcl.2009.08.024 Plasmodium falciparum 2
19699641 10.1016/j.bmcl.2009.08.024 Unchecked 2
19699641 10.1016/j.bmcl.2009.08.024 ADMET 1
19699641 10.1016/j.bmcl.2009.08.024 Cytochrome P450 1A2 1
19699641 10.1016/j.bmcl.2009.08.024 Cytochrome P450 2C9 1
19699641 10.1016/j.bmcl.2009.08.024 Cytochrome P450 2C19 1
19699641 10.1016/j.bmcl.2009.08.024 Cytochrome P450 2D6 1
19699641 10.1016/j.bmcl.2009.08.024 Cytochrome P450 3A4 1
19699641 10.1016/j.bmcl.2009.08.024 NHDF 1
19699641 10.1016/j.bmcl.2009.08.024 RPTEC 1

Data from ChEMBL 36 via Core Engine