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Compound Detail

CHEMBL3261733

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

Basic Information

ChEMBL ID CHEMBL3261733
Phase Preclinical
Structure Type MOL
InChI Key GWLBVGXONITAFS-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

459.9
MW (Da)
6.98
ALogP
3
HBA
1
HBD
51.3
PSA (Ų)
0.36
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 C24H17ClF3NO3
MW 459.85
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.77

Activity Summary

IC50 6 meas. best 8.27
EC50 3 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 10.3 9.91 0.1 2
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 9.52 9.52 0.3 1
Plasmodium falciparum
CHEMBL364
 IC50 8.27 8.0433 5.4 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 0.05 nM 10.3 Antimalarial activity against atovaquone-resistant clinical isolate Plasmodium f... 24720377
Plasmodium falciparum EC50 = 0.3 nM 9.52 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 MRA... 24720377
NON-PROTEIN TARGET EC50 = 0.3 nM 9.52 Antimalarial activity against multidrug-resistant Plasmodium falciparum Dd2 MRA-... 24720377
Plasmodium falciparum IC50 = 5.4 nM 8.27 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 harboring... 30852885
Plasmodium falciparum IC50 = 6.7 nM 8.17 Antimalarial activity against drug-resistant Plasmodium falciparum Dd2 harboring... 30852885
Plasmodium falciparum IC50 = 9.8 nM 8.01 Antimalarial activity against drug-resistant Plasmodium falciparum Dd2 harboring... 30852885
Plasmodium falciparum IC50 = 11.0 nM 7.96 Antimalarial activity against drug-resistant Plasmodium falciparum Dd2 harboring... 30852885
Plasmodium falciparum IC50 = 11.0 nM 7.96 Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr... 30852885
Plasmodium falciparum IC50 = 13.0 nM 7.89 Antimalarial activity against multidrug-resistant Plasmodium falciparum Dd2 infe... 30852885

Literature References

PubMed DOI Target Context # Activities
30852885 10.1021/acs.jmedchem.8b01961 Plasmodium falciparum 6
24720377 10.1021/jm500147k Plasmodium falciparum 2
24720377 10.1021/jm500147k Plasmodium yoelii 2
24720377 10.1021/jm500147k NON-PROTEIN TARGET 1
24720377 10.1021/jm500147k HepG2 1
30852885 10.1021/acs.jmedchem.8b01961 Unchecked 1

Data from ChEMBL 36 via Core Engine