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Compound Detail

CHEMBL4461187

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CC(C)(C)NCCCOc1ccc2c(=O)c3c(F)cc(F)cc3[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4461187
Phase Preclinical
Structure Type MOL
InChI Key AAVCRZMNRWQPPN-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
4.12
ALogP
3
HBA
2
HBD
54.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22F2N2O2
MW 360.40
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.65

Activity Summary

IC50 5 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.05 6.6975 8.9 4
HepG2
CHEMBL395
 IC50 4.38 4.38 41492.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 8.9 nM 8.05 Antimalarial activity against multidrug-resistant Plasmodium falciparum Dd2 infe... 30852885
Plasmodium falciparum IC50 = 115.0 nM 6.94 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 inf... 30852885
Plasmodium falciparum IC50 = 627.0 nM 6.2 Antimalarial activity against multidrug-resistant Plasmodium falciparum 7G8 infe... 30852885
Plasmodium falciparum IC50 = 2500.0 nM 5.6 Antimalarial activity against atovaquone-resistant Plasmodium falciparum Tm90-C2... 30852885
HepG2 IC50 = 41492.0 nM 4.38 Cytotoxicity against human HepG2 cells measured after 24 to 36 hrs by resazurin ... 30852885

Literature References

PubMed DOI Target Context # Activities
30852885 10.1021/acs.jmedchem.8b01961 Plasmodium falciparum 4
30852885 10.1021/acs.jmedchem.8b01961 HepG2 1
30852885 10.1021/acs.jmedchem.8b01961 Unchecked 1

Data from ChEMBL 36 via Core Engine