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Compound Detail

CHEMBL5219819

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COc1ccc(/N=C(\N)CC(O)c2cc3c(F)cc(F)cc3c3cc(C(F)(F)F)ccc23)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5219819
Phase Preclinical
Structure Type MOL
InChI Key QNYJWBQJBALMRO-UHFFFAOYSA-N
Parent Compound CHEMBL5222993
Active Moiety CHEMBL5222993
5
Targets
9
Activities
1
Assay Types
19
PK Parameters
9
Publications
0
Known Names

Molecular Properties

474.4
MW (Da)
6.41
ALogP
3
HBA
2
HBD
67.8
PSA (Ų)
0.15
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20ClF5N2O2
MW 510.89
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.74

Activity Summary

IC50 9 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.3 7.988 5.0 5
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.72 6.72 190.0 1
HepG2
CHEMBL395
 IC50 5.37 5.37 4300.0 1
HEK293
CHEMBL614818
 IC50 4.43 4.43 36800.0 1
HeLa
CHEMBL399
 IC50 4.34 4.34 46100.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 20.4 ng.hr.mL-1 Mus musculus
AUC 192.1 ng.hr.mL-1 Mus musculus
AUC 783.1 ng.hr.mL-1 Mus musculus
AUC 21.5 ng.hr.mL-1 Mus musculus
AUC 199.7 ng.hr.mL-1 Mus musculus
AUC 848.1 ng.hr.mL-1 Mus musculus
CL 9.0 mL.min-1.g-1 Homo sapiens
Cmax 6.956 nM Mus musculus
Cmax 48.48 nM Mus musculus
Cmax 120.78 nM Mus musculus
T1/2 0.1264 hr Mus musculus
T1/2 0.1318 hr Mus musculus
T1/2 0.0697 hr Mus musculus
T1/2 5.21 hr Mus musculus
T1/2 4.13 hr Mus musculus
T1/2 7.02 hr Mus musculus
Tmax 1.0 hr Mus musculus
Tmax 1.0 hr Mus musculus
Tmax 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 5.0 nM 8.3 Antiplasmodial activity against chloroquine-sensitive asexual blood stage Plasmo... 33666415
Plasmodium falciparum IC50 = 8.4 nM 8.08 Antiplasmodial activity against sorbitol-synchronized early ring stage plasmodiu... 33666415
Plasmodium falciparum IC50 = 12.0 nM 7.92 Antiplasmodial activity against multidrug resistant asexual blood stage Plasmodi... 33666415
Plasmodium falciparum IC50 = 15.3 nM 7.82 Antiplasmodial activity against multidrug resistant asexual blood stage Plasmodi... 33666415
Plasmodium falciparum IC50 = 15.0 nM 7.82 Antiplasmodial activity against hyper mutating Plasmodium falciparum Dd2 harbori... 33666415
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 190.0 nM 6.72 Inhibition of hERG by fluorescence polarization assay 33666415
HepG2 IC50 = 4300.0 nM 5.37 Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth inc... 33666415
HEK293 IC50 = 36800.0 nM 4.43 Cytotoxicity against HEK293 cells assessed as inhibition of cell growth incubate... 33666415
HeLa IC50 = 46100.0 nM 4.34 Cytotoxicity against human HeLa cells assessed as inhibition of cell growth incu... 33666415

Literature References

PubMed DOI Target Context # Activities
33666415 10.1021/acs.jmedchem.0c01744 ADMET 21
33666415 10.1021/acs.jmedchem.0c01744 Unchecked 8
33666415 10.1021/acs.jmedchem.0c01744 Plasmodium berghei 7
33666415 10.1021/acs.jmedchem.0c01744 Plasmodium falciparum 5
33666415 10.1021/acs.jmedchem.0c01744 No relevant target 2
33666415 10.1021/acs.jmedchem.0c01744 HepG2 1
33666415 10.1021/acs.jmedchem.0c01744 HeLa 1
33666415 10.1021/acs.jmedchem.0c01744 HEK293 1
33666415 10.1021/acs.jmedchem.0c01744 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine