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Compound Detail

CHEMBL3771265

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CCOc1c(NCCCC(C)Nc2cc(OC)cc3cccnc23)c(=O)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3771265
Phase Preclinical
Structure Type MOL
InChI Key LSEYCOSZAFYKSM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
2.93
ALogP
7
HBA
2
HBD
89.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3O4
MW 383.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.66

Activity Summary

IC50 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 7300.0 nM 5.14 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 i... 26968650

Literature References

PubMed DOI Target Context # Activities
26968650 10.1016/j.bmc.2016.03.005 ADMET 2
26968650 10.1016/j.bmc.2016.03.005 Plasmodium falciparum 1
26968650 10.1016/j.bmc.2016.03.005 Plasmodium berghei 1

Data from ChEMBL 36 via Core Engine