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Compound Detail

CHEMBL585191

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CC1(CC(=O)NCc2ccc3c(c2)OCCO3)CC2(CCCCC2)OO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL585191
Phase Preclinical
Structure Type MOL
InChI Key LZGLHOVCHAQTAY-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
3.28
ALogP
5
HBA
1
HBD
66.0
PSA (Ų)
0.83
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 C20H27NO5
MW 361.44
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.07

Activity Summary

EC50 6 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.4 7.395 40.0 2
RPTEC
CHEMBL614883
 EC50 4.96 4.96 11000.0 1
NHDF
CHEMBL614200
 EC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 40.0 nM 7.4 Antimalarial activity against Plasmodium falciparum 3D7 infected in human O+ ery... 19699641
Plasmodium falciparum EC50 = 41.0 nM 7.39 Antimalarial activity against Plasmodium falciparum Dd2 infected in human O+ ery... 19699641
RPTEC EC50 = 11000.0 nM 4.96 Cytotoxicity against human RPTEC after 4 days by Alamar blue assay 19699641
NHDF EC50 = 22000.0 nM 4.66 Cytotoxicity against NHDF after 4 days by Alamar blue assay 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