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Compound Detail

CHEMBL4759714

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Nc1ccc(C[C@@H](N)C(=O)N2CC(CNc3ccc(F)cc3)C3(C2)CN(c2cc(F)cc(F)c2)C3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4759714
Phase Preclinical
Structure Type MOL
InChI Key ILORLEHABWABBQ-COTLDPOVSA-N
2
Targets
11
Activities
1
Assay Types
9
PK Parameters
4
Publications
0
Known Names

Molecular Properties

509.6
MW (Da)
3.63
ALogP
5
HBA
3
HBD
87.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30F3N5O
MW 509.58
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.57

Activity Summary

IC50 11 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.48 7.34 33.0 2
Unchecked
CHEMBL612545
 IC50 7.04 6.4878 90.8 9

Pharmacokinetic Data

Parameter Value Units Species
AUC 1265.29 ng.hr.mL-1 Mus musculus
CL 40.6 mL.min-1.kg-1 Mus musculus
CL 2959.0 mL.min-1.kg-1 Mus musculus
F 8.0 % Mus musculus
T1/2 2.5 hr Homo sapiens
T1/2 2.5 hr Rattus norvegicus
T1/2 2.5 hr Mus musculus
T1/2 5.7 hr Mus musculus
Vd 20.7 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 33.0 nM 7.48 Antiplasmodial activity against multidrug-sensitive Plasmodium falciparum NF54 t... 33573376
Plasmodium falciparum IC50 = 63.0 nM 7.2 Antiplasmodial activity against asexual stage (V) Plasmodium falciparum NF54 gam... 33573376
Unchecked IC50 = 90.8 nM 7.04 Binding affinity to wild type CARL in multidrug-resistant Plasmodium falciparum ... 33573376
Unchecked IC50 = 131.8 nM 6.88 Binding affinity to CARL 11072V mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 180.7 nM 6.74 Binding affinity to CARL M1050I mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 205.8 nM 6.69 Binding affinity to CARL V1053G mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 326.2 nM 6.49 Binding affinity to CARL A1122E mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 340.7 nM 6.47 Binding affinity to CARL L1108W mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 563.5 nM 6.25 Binding affinity to CARL L1073Q mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 1168.0 nM 5.93 Binding affinity to CARL I1139K mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 1253.2 nM 5.9 Binding affinity to CARL E1104K mutant in multidrug-resistant Plasmodium falcipa... 33573376

Literature References

PubMed DOI Target Context # Activities
33573376 10.1021/acs.jmedchem.1c00034 Unchecked 18
33573376 10.1021/acs.jmedchem.1c00034 ADMET 15
33573376 10.1021/acs.jmedchem.1c00034 Plasmodium falciparum 10
33573376 10.1021/acs.jmedchem.1c00034 No relevant target 1

Data from ChEMBL 36 via Core Engine