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Compound Detail

CHEMBL2431809

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CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(Cl)cc3)n2CCN1C(=O)CN
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2431809
Phase Preclinical
Structure Type MOL
InChI Key KFSKTWYDIHJITF-UHFFFAOYSA-N
3
Targets
15
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

427.9
MW (Da)
4.12
ALogP
5
HBA
2
HBD
76.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23ClFN5O
MW 427.91
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.23

Activity Summary

IC50 10 meas. best 8.04
EC50 5 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.96 8.1 1.1 5
Unchecked
CHEMBL612545
 IC50 8.04 7.4722 9.2 9
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.14 5.14 7200.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 8.9 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 1.1 nM 8.96 Antimalarial activity against Plasmodium falciparum harboring AcAS A597V mutatio... 38214254
Plasmodium falciparum EC50 = 1.8 nM 8.74 Antimalarial activity against wild-type Plasmodium falciparum Dd2 assessed as re... 38214254
Plasmodium falciparum EC50 = 1.9 nM 8.72 Antimalarial activity against Plasmodium falciparum harboring PI4K S1320L mutati... 38214254
Plasmodium falciparum EC50 = 6.0 nM 8.22 Antiplasmodial activity against Plasmodium falciparum W2 23927720
Unchecked IC50 = 9.2 nM 8.04 Binding affinity to wild type CARL in multidrug-resistant Plasmodium falciparum ... 33573376
Unchecked IC50 = 11.5 nM 7.94 Binding affinity to CARL V1053G mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 12.8 nM 7.89 Binding affinity to CARL L1073Q mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 13.9 nM 7.86 Binding affinity to CARL A1122E mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 14.5 nM 7.84 Binding affinity to CARL 11072V mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 16.4 nM 7.79 Binding affinity to CARL M1050I mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 20.4 nM 7.69 Binding affinity to CARL L1108W mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 130.7 nM 6.88 Binding affinity to CARL E1104K mutant in multidrug-resistant Plasmodium falcipa... 33573376
Plasmodium falciparum EC50 = 1385.0 nM 5.86 Antimalarial activity against Plasmodium falciparum harboring CARL I1139K mutati... 38214254
Unchecked IC50 = 4831.3 nM 5.32 Binding affinity to CARL I1139K mutant in multidrug-resistant Plasmodium falcipa... 33573376
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 7200.0 nM 5.14 Binding affinity to human ERG channel 23927720

Literature References

PubMed DOI Target Context # Activities
33573376 10.1021/acs.jmedchem.1c00034 Unchecked 17
38214254 10.1021/acs.jmedchem.3c02046 Plasmodium falciparum 4
38214254 10.1021/acs.jmedchem.3c02046 ADMET 2
23927720 10.1021/jm400314m Voltage-gated inwardly rectifying potassium channel KCNH2 1
23927720 10.1021/jm400314m Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine