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Compound Detail

CHEMBL272664

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CCN(CC)CCCCCOc1ccc2c(=O)c3ccc(OCCCCCN(CC)CC)cc3oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL272664
Phase Preclinical
Structure Type MOL
InChI Key NFFSEKFKZVVLGE-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

510.7
MW (Da)
6.73
ALogP
6
HBA
0
HBD
55.1
PSA (Ų)
0.14
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H46N2O4
MW 510.72
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.27

Activity Summary

IC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.92 6.835 120.0 2

Pharmacokinetic Data

Parameter Value Units Species
Ka 8.2 10^5/M -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 120.0 nM 6.92 Antimalarial activity against Plasmodium falciparum W2 in MSF assay 18023189
Plasmodium falciparum IC50 = 180.0 nM 6.75 Antimalarial activity against Plasmodium falciparum D6 in MSF assay 18023189

Literature References

PubMed DOI Target Context # Activities
18023189 10.1016/j.bmc.2007.10.083 Plasmodium falciparum 2
18023189 10.1016/j.bmc.2007.10.083 Unchecked 1

Data from ChEMBL 36 via Core Engine