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Compound Detail

CHEMBL2030049

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Cc1[nH]c2ccccc2c(=O)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030049
Phase Preclinical
Structure Type MOL
InChI Key RKMHINMEXBCMOM-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

411.4
MW (Da)
6.19
ALogP
3
HBA
1
HBD
51.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16F3NO3
MW 411.38
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.54

Activity Summary

IC50 7 meas. best 9.0
EC50 3 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toxoplasma gondii
CHEMBL612888
 IC50 9.0 9.0 1.0 1
Plasmodium falciparum
CHEMBL364
 EC50 8.39 8.255 4.1 2
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 8.23 8.23 5.9 1
Unchecked
CHEMBL612545
 IC50 8.05 6.9125 8.9 4
Plasmodium falciparum
CHEMBL364
 IC50 8.0 7.735 10.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toxoplasma gondii IC50 = 1.0 nM 9.0 Antiparasitic activity against Toxoplasma gondii infected in human HFF cells aft... 31585276
Plasmodium falciparum EC50 = 4.1 nM 8.39 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 MRA... 24720377
NON-PROTEIN TARGET EC50 = 5.9 nM 8.23 Antimalarial activity against multidrug-resistant Plasmodium falciparum Dd2 MRA-... 24720377
Plasmodium falciparum EC50 = 7.5 nM 8.12 Antimalarial activity against atovaquone-resistant clinical isolate Plasmodium f... 24720377
Unchecked IC50 = 8.9 nM 8.05 Inhibition of cytochrome bc1 complex isolated from trophozoite stage Plasmodium ... 24720377
Plasmodium falciparum IC50 = 10.0 nM 8.0 Antimalarial activity against blood stage forms of Plasmodium falciparum 3D7 22364416
Plasmodium falciparum IC50 = 34.0 nM 7.47 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 22364416
Unchecked IC50 = 70.0 nM 7.16 Mtb cytochrome bd inhibition assay: The Mtb cytochrome bd inhibition assay descr... -
Unchecked IC50 = 190.0 nM 6.72 Inhibition of Plasmodium falciparum recombinant NDH2 expressed in Escherichia co... 22364416
Unchecked IC50 = 1900.0 nM 5.72 Inhibition of human cytochrome bc1 complex derived from HEK293 cell mitochondria... 24720377

Literature References

PubMed DOI Target Context # Activities
22364416 10.1021/jm201179h Plasmodium falciparum 2
24720377 10.1021/jm500147k Plasmodium falciparum 2
24720377 10.1021/jm500147k Unchecked 2
24720377 10.1021/jm500147k Plasmodium yoelii 2
31585276 10.1016/j.ejmech.2019.111711 Toxoplasma gondii 2
31585276 10.1016/j.ejmech.2019.111711 ADMET 2
22364416 10.1021/jm201179h Unchecked 1
24720377 10.1021/jm500147k NON-PROTEIN TARGET 1
24720377 10.1021/jm500147k HepG2 1

Data from ChEMBL 36 via Core Engine