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Compound Detail

CHEMBL4784415

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CC(C)(C(=O)N1CC(CNc2ccc(F)cc2)C2(C1)CN(c1cc(F)cc(F)c1)C2)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4784415
Phase Preclinical
Structure Type MOL
InChI Key HQJSZQOZUPZQLB-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

509.6
MW (Da)
5.16
ALogP
4
HBA
2
HBD
55.8
PSA (Ų)
0.48
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30F3N3O2
MW 509.57
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.69

Activity Summary

IC50 10 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.57 6.5689 26.9 9
Plasmodium falciparum
CHEMBL364
 IC50 6.75 6.75 176.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 26.9 nM 7.57 Binding affinity to CARL E1104K mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 58.4 nM 7.23 Binding affinity to wild type CARL in multidrug-resistant Plasmodium falciparum ... 33573376
Unchecked IC50 = 131.0 nM 6.88 Binding affinity to CARL M1050I mutant in multidrug-resistant Plasmodium falcipa... 33573376
Plasmodium falciparum IC50 = 176.0 nM 6.75 Antiplasmodial activity against asexual stage (V) Plasmodium falciparum NF54 gam... 33573376
Unchecked IC50 = 302.1 nM 6.52 Binding affinity to CARL L1108W mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 320.9 nM 6.49 Binding affinity to CARL 11072V mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 333.1 nM 6.48 Binding affinity to CARL V1053G mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 522.6 nM 6.28 Binding affinity to CARL A1122E mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 901.2 nM 6.04 Binding affinity to CARL L1073Q mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 2366.5 nM 5.63 Binding affinity to CARL I1139K mutant in multidrug-resistant Plasmodium falcipa... 33573376

Literature References

PubMed DOI Target Context # Activities
33573376 10.1021/acs.jmedchem.1c00034 Unchecked 17
33573376 10.1021/acs.jmedchem.1c00034 Plasmodium falciparum 9

Data from ChEMBL 36 via Core Engine