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Compound Detail

CHEMBL4858336

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Cc1cc(C(C)NC(=O)c2[nH]cc(Cc3ccc(C(F)(F)F)nc3)c2C)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4858336
Phase Preclinical
Structure Type MOL
InChI Key ZSWPHJIUNXODMH-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
18
PK Parameters
10
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
4.12
ALogP
4
HBA
2
HBD
83.8
PSA (Ų)
0.68
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 C19H19F3N4O2
MW 392.38
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.23

Activity Summary

EC50 5 meas. best 8.08
IC50 5 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.14 7.248 7.2 5
Plasmodium berghei
CHEMBL612653
 EC50 8.08 8.08 8.3 1
Plasmodium falciparum
CHEMBL364
 EC50 8.06 7.6225 8.7 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 25897.08 ng.hr.mL-1 Mus musculus
AUC 62780.8 ng.hr.mL-1 Rattus norvegicus
CL 34000.0 mL.min-1.g-1 Homo sapiens
CL 29000.0 mL.min-1.g-1 Rattus norvegicus
CL 63000.0 mL.min-1.g-1 Mus musculus
CL 60000.0 mL.min-1.g-1 Homo sapiens
CL 51000.0 mL.min-1.g-1 Rattus norvegicus
CL 111000.0 mL.min-1.g-1 Mus musculus
CL 7.7 mL.min-1.kg-1 Mus musculus
CL 3.2 mL.min-1.kg-1 Rattus norvegicus
Cmax 13000.0 nM Mus musculus
Cmax 16000.0 nM Rattus norvegicus
F 61.0 % Mus musculus
F 43.0 % Rattus norvegicus
T1/2 2.3 hr Mus musculus
T1/2 4.1 hr Rattus norvegicus
Tmax 1.0 hr Mus musculus
Tmax 4.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 7.2 nM 8.14 Inhibition of Plasmodium vivax DHODH expressed in Escherichia coli BL21-DE3 usin... 33876936
Plasmodium berghei EC50 = 8.3 nM 8.08 Antiplasmodial activity against liver stage Plasmodium berghei berghei-ANKA-GFP-... 33876936
Plasmodium falciparum EC50 = 8.7 nM 8.06 Antiplasmodial activity against asexual blood stage chloroquine and pyrimethamin... 33876936
Plasmodium falciparum EC50 = 9.0 nM 8.05 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ... 33876936
Plasmodium falciparum EC50 = 9.3 nM 8.03 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ... 33876936
Unchecked IC50 = 20.0 nM 7.7 Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21-DE3... 33876936
Unchecked IC50 = 30.0 nM 7.52 Inhibition of Plasmodium vivax DHODH expressed in Escherichia coli BL21-DE3 usin... 33876936
Unchecked IC50 = 34.0 nM 7.47 Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21-DE3... 33876936
Plasmodium falciparum EC50 = 450.0 nM 6.35 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ... 33876936
Unchecked IC50 = 3900.0 nM 5.41 Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21-DE3... 33876936

Literature References

PubMed DOI Target Context # Activities
33876936 10.1021/acs.jmedchem.1c00173 ADMET 29
33876936 10.1021/acs.jmedchem.1c00173 Unchecked 6
33876936 10.1021/acs.jmedchem.1c00173 Dihydroorotate dehydrogenase (quinone), mitochondrial 5
33876936 10.1021/acs.jmedchem.1c00173 Plasmodium falciparum 4
33876936 10.1021/acs.jmedchem.1c00173 No relevant target 4
33876936 10.1021/acs.jmedchem.1c00173 L1210 1
33876936 10.1021/acs.jmedchem.1c00173 HepG2 1
33876936 10.1021/acs.jmedchem.1c00173 Voltage-gated inwardly rectifying potassium channel KCNH2 1
33876936 10.1021/acs.jmedchem.1c00173 Albumin 1
33876936 10.1021/acs.jmedchem.1c00173 Plasmodium berghei 1

Data from ChEMBL 36 via Core Engine