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Compound Detail

CHEMBL4522426

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OC(CN1CCC2(CC1)CC(O)c1ccc3ccccc3c1O2)c1ccc(F)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4522426
Phase Preclinical
Structure Type MOL
InChI Key PILGVBYEWDKGIX-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
4.50
ALogP
4
HBA
2
HBD
52.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25F2NO3
MW 425.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.48

Activity Summary

EC50 10 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.5 6.2838 320.0 8
HepG2
CHEMBL395
 EC50 4.72 4.72 19000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 320.0 nM 6.5 Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 as... 35091169
Plasmodium falciparum EC50 = 350.0 nM 6.46 Antiparasitic activity against chloroquine-resistant Plasmodium falciparum Dd2 31525705
Plasmodium falciparum EC50 = 350.0 nM 6.46 Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 as... 35461019
Plasmodium falciparum EC50 = 350.0 nM 6.46 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... 33069128
Plasmodium falciparum EC50 = 390.0 nM 6.41 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 as... 35461019
Plasmodium falciparum EC50 = 390.0 nM 6.41 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum 3D7 33069128
Plasmodium falciparum EC50 = 1480.0 nM 5.83 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 a... 35091169
Plasmodium falciparum EC50 = 1810.0 nM 5.74 Antiplasmodial activity against artemisinin-resistant Plasmodium falciparum ARC0... 35091169
HepG2 EC50 = 19000.0 nM 4.72 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 35461019
HepG2 EC50 = 19000.0 nM 4.72 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 33069128

Literature References

PubMed DOI Target Context # Activities
35091169 10.1016/j.bmc.2022.116629 Unchecked 4
33069128 10.1016/j.bmc.2020.115813 No relevant target 4
35091169 10.1016/j.bmc.2022.116629 Plasmodium falciparum 3
35461019 10.1016/j.ejmech.2022.114361 Plasmodium falciparum 2
33069128 10.1016/j.bmc.2020.115813 Plasmodium falciparum 2
31525705 10.1016/j.ejmech.2019.05.043 Plasmodium falciparum 1
31525705 10.1016/j.ejmech.2019.05.043 Plasmodium berghei 1
35461019 10.1016/j.ejmech.2022.114361 HepG2 1
35091169 10.1016/j.bmc.2022.116629 HepG2 1
35091169 10.1016/j.bmc.2022.116629 ADMET 1
33069128 10.1016/j.bmc.2020.115813 HepG2 1

Data from ChEMBL 36 via Core Engine