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Compound Detail

CHEMBL3261728

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COc1ccc2c(=O)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(C)[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3261728
Phase Preclinical
Structure Type MOL
InChI Key RBTCMIDMEJSUDD-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

441.4
MW (Da)
6.20
ALogP
4
HBA
1
HBD
60.5
PSA (Ų)
0.40
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 C24H18F3NO4
MW 441.41
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.46

Activity Summary

EC50 3 meas. best 8.77
IC50 1 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.77 8.705 1.7 2
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 8.47 8.47 3.4 1
Plasmodium falciparum
CHEMBL364
 IC50 8.41 8.41 3.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 1.7 nM 8.77 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 MRA... 24720377
Plasmodium falciparum EC50 = 2.3 nM 8.64 Antimalarial activity against atovaquone-resistant clinical isolate Plasmodium f... 24720377
NON-PROTEIN TARGET EC50 = 3.4 nM 8.47 Antimalarial activity against multidrug-resistant Plasmodium falciparum Dd2 MRA-... 24720377
Plasmodium falciparum IC50 = 3.85 nM 8.41 Antimalarial activity against Plasmodium falciparum Dd2 29360043

Literature References

PubMed DOI Target Context # Activities
24720377 10.1021/jm500147k Plasmodium falciparum 2
24720377 10.1021/jm500147k Plasmodium yoelii 2
24720377 10.1021/jm500147k Liver microsome 2
24720377 10.1021/jm500147k NON-PROTEIN TARGET 1
24720377 10.1021/jm500147k HepG2 1
24720377 10.1021/jm500147k Unchecked 1
29360043 10.1016/j.ejmech.2018.01.039 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine