Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4846174

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1c(C2(c3ccc(C(F)(F)F)nc3)CC2)c[nH]c1C(=O)NC(C)c1cc(C(N)=O)[nH]n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4846174
Phase Preclinical
Structure Type MOL
InChI Key ZJADJPROJBLDOW-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

446.4
MW (Da)
3.13
ALogP
4
HBA
4
HBD
129.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21F3N6O2
MW 446.43
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.77

Activity Summary

IC50 5 meas. best 6.85
EC50 3 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.03 6.9633 9.4 3
Unchecked
CHEMBL612545
 IC50 6.85 6.238 140.0 5

Pharmacokinetic Data

Parameter Value Units Species
F 18.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 9.4 nM 8.03 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ... 33876936
Plasmodium falciparum EC50 = 46.0 nM 7.34 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ... 33876936
Unchecked IC50 = 140.0 nM 6.85 Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21-DE3... 33876936
Unchecked IC50 = 170.0 nM 6.77 Inhibition of Plasmodium vivax DHODH expressed in Escherichia coli BL21-DE3 usin... 33876936
Unchecked IC50 = 180.0 nM 6.75 Inhibition of Plasmodium vivax DHODH expressed in Escherichia coli BL21-DE3 usin... 33876936
Unchecked IC50 = 260.0 nM 6.58 Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21-DE3... 33876936
Plasmodium falciparum EC50 = 3000.0 nM 5.52 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ... 33876936
Unchecked IC50 = 57000.0 nM 4.24 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 Unchecked 5
33876936 10.1021/acs.jmedchem.1c00173 Plasmodium falciparum 3
33876936 10.1021/acs.jmedchem.1c00173 Dihydroorotate dehydrogenase (quinone), mitochondrial 2
33876936 10.1021/acs.jmedchem.1c00173 ADMET 1

Data from ChEMBL 36 via Core Engine