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Compound Detail

CHEMBL578706

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CCCCOc1ccc(N(C(C)=O)C2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL578706
Phase Preclinical
Structure Type MOL
InChI Key FETITFOWBKBGIU-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
5.00
ALogP
5
HBA
0
HBD
66.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30N2O4
MW 446.55
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.68

Activity Summary

EC50 2 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.38 8.315 4.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 4.14 nM 8.38 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 5.64 nM 8.25 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783

Literature References

PubMed DOI Target Context # Activities
20485428 10.1038/nature09099 Plasmodium falciparum 9
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 1
20485428 10.1038/nature09099 Toxoplasma gondii 1
20485428 10.1038/nature09099 Trypanosoma brucei 1
20485428 10.1038/nature09099 Leishmania major 1
20485428 10.1038/nature09099 HEK293 1
20485428 10.1038/nature09099 Raji 1
20485428 10.1038/nature09099 BJ 1
20485428 10.1038/nature09099 HepG2 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1

Data from ChEMBL 36 via Core Engine