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Compound Detail

CHEMBL2431810

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COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(=O)c2cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2431810
Phase Preclinical
Structure Type MOL
InChI Key WZDNKHCQIZRDKW-UHFFFAOYSA-N
3
Targets
20
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

475.9
MW (Da)
6.86
ALogP
4
HBA
1
HBD
60.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17ClF3NO4
MW 475.85
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.70

Activity Summary

EC50 16 meas. best 9.25
IC50 4 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 9.25 9.25 0.6 1
Plasmodium falciparum
CHEMBL364
 EC50 9.24 8.4336 0.6 14
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 8.6 8.6 2.5 1
Plasmodium falciparum
CHEMBL364
 IC50 8.52 7.8375 3.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 0.56 nM 9.25 Inhibition of cytochrome bc1 complex isolated from trophozoite stage Plasmodium ... 24720377
Plasmodium falciparum EC50 = 0.58 nM 9.24 Antiparasitic activity against Plasmodium falciparum 31525705
Plasmodium falciparum EC50 = 1.0 nM 9.0 Antimicrobial activity against clinical isolates of Plasmodium falciparum 23927720
Plasmodium falciparum EC50 = 1.0 nM 9.0 Antimalarial activity against Plasmodium falciparum TM93-C1088 assessed as suppr... 24720377
Plasmodium falciparum EC50 = 1.3 nM 8.89 Antiparasitic activity against Plasmodium falciparum 3D7 31525705
Plasmodium falciparum EC50 = 1.3 nM 8.89 Antiparasitic activity against Plasmodium falciparum D6 31525705
Plasmodium falciparum EC50 = 1.3 nM 8.89 Antiparasitic activity against Plasmodium falciparum infected in human PBMC 31525705
Plasmodium falciparum EC50 = 1.4 nM 8.85 Antimalarial activity against atovaquone-resistant clinical isolate Plasmodium f... 24720377
Plasmodium falciparum EC50 = 1.4 nM 8.85 Antimalarial activity against Plasmodium falciparum Tm90-C2B 33131885
Plasmodium falciparum EC50 = 2.2 nM 8.66 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 MRA... 24720377
NON-PROTEIN TARGET EC50 = 2.5 nM 8.6 Antimalarial activity against multidrug-resistant Plasmodium falciparum Dd2 MRA-... 24720377
Plasmodium falciparum EC50 = 2.5 nM 8.6 Antimalarial activity against Plasmodium falciparum Dd2 33131885
Plasmodium falciparum IC50 = 3.0 nM 8.52 Antimalarial activity against atovaquone-resistant Plasmodium falciparum TM90C2B 26791529
Plasmodium falciparum IC50 = 5.0 nM 8.3 Antimalarial activity against Plasmodium falciparum 3D7 26791529
Plasmodium falciparum EC50 = 14.0 nM 7.85 Antiplasmodial activity against Plasmodium falciparum Dd2 infected in erythrocyt... 39024967
Plasmodium falciparum IC50 = 20.0 nM 7.7 Antimalarial activity against wild type Plasmodium falciparum Dd2 29665687
Plasmodium falciparum EC50 = 21.0 nM 7.68 Antimalarial activity against Plasmodium falciparum Dd2 assessed as reduction in... 38554474
Plasmodium falciparum EC50 = 120.0 nM 6.92 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum Dd2 ha... 39024967
Plasmodium falciparum IC50 = 148.0 nM 6.83 Antimalarial activity against drug-resistant Plasmodium falciparum Dd2 harboring... 29665687
Plasmodium falciparum EC50 = 180.0 nM 6.75 Antimalarial activity against ELQ-300 resistant Plasmodium falciparum Dd2 harbor... 38554474

Literature References

PubMed DOI Target Context # Activities
31525705 10.1016/j.ejmech.2019.05.043 Plasmodium falciparum 6
24720377 10.1021/jm500147k Plasmodium falciparum 3
24720377 10.1021/jm500147k Unchecked 3
24720377 10.1021/jm500147k Plasmodium yoelii 3
29665687 10.1021/acs.jmedchem.8b00382 Plasmodium falciparum 3
39024967 10.1016/j.ejmech.2024.116677 Plasmodium falciparum 2
38554474 10.1016/j.ejmech.2024.116354 Plasmodium falciparum 2
24720377 10.1021/jm500147k Liver microsome 2
26791529 10.1021/acs.jmedchem.5b01485 Unchecked 2
26791529 10.1021/acs.jmedchem.5b01485 Plasmodium falciparum 2
26791529 10.1021/acs.jmedchem.5b01485 Plasmodium yoelii 2
33131885 10.1016/j.ejmech.2020.112955 Plasmodium falciparum 2
30108934 10.1039/C7MD00637C Plasmodium berghei 1
33131885 10.1016/j.ejmech.2020.112955 Plasmodium yoelii 1
33131885 10.1016/j.ejmech.2020.112955 HepG2 1
23927720 10.1021/jm400314m No relevant target 1
24720377 10.1021/jm500147k HepG2 1
24720377 10.1021/jm500147k NON-PROTEIN TARGET 1
23927720 10.1021/jm400314m Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine