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Compound Detail

CHEMBL1800137

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CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1800137
Phase Preclinical
Structure Type MOL
InChI Key NIFJWDNQUGBNEW-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
18
PK Parameters
20
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
3.65
ALogP
5
HBA
2
HBD
76.2
PSA (Ų)
0.69
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 C22H23F2N5O
MW 411.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.27

Activity Summary

IC50 5 meas. best 7.7
EC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.7 7.65 20.0 2
Plasmodium falciparum
CHEMBL364
 IC50 7.7 7.65 20.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.4 5.3 3950.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 1416.25 ng.hr.mL-1 Mus musculus
AUC 7361.02 ng.hr.mL-1 Mus musculus
AUC 7361.02 ng.hr.mL-1 Mus musculus
AUC 1416.25 ng.hr.mL-1 Mus musculus
CL 60.0 mL.min-1.kg-1 Mus musculus
CL 60.0 mL.min-1.kg-1 Mus musculus
Cmax 1803.0 nM Mus musculus
Cmax 1803.0 nM Mus musculus
F 87.0 % Mus musculus
F 87.0 % Mus musculus
T1/2 6.2 hr Mus musculus
T1/2 9.0 hr Mus musculus
T1/2 8.95 hr Mus musculus
T1/2 6.2 hr Mus musculus
Tmax 1.67 hr Mus musculus
Tmax 1.7 hr Mus musculus
Vd 23.7 L.kg-1 Mus musculus
Vd 23.7 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 20.0 nM 7.7 Antimalarial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR gre... 22524250
Plasmodium falciparum IC50 = 20.0 nM 7.7 Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr... 21644570
Plasmodium falciparum EC50 = 25.0 nM 7.6 Antimalarial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gree... 22524250
Plasmodium falciparum IC50 = 25.0 nM 7.6 Antimalarial activity against Plasmodium falciparum W2 infected in human erythro... 21644570
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3950.0 nM 5.4 Binding affinity to human ERG channel 23927720
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 5600.0 nM 5.25 Inhibition of human ERG expressed in CHO cells by Q-patch assay 21644570
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 5600.0 nM 5.25 Inhibition of human ERG channel expressed in CHO cells by patch clamp assay 22524250

Literature References

PubMed DOI Target Context # Activities
22524250 10.1021/jm300041e Mus musculus 9
21644570 10.1021/jm2003359 Mus musculus 9
21644570 10.1021/jm2003359 Unchecked 6
21644570 10.1021/jm2003359 Plasmodium berghei 6
21644570 10.1021/jm2003359 ADMET 4
21644570 10.1021/jm2003359 Nucleic Acid 2
22524250 10.1021/jm300041e Caco-2 2
22524250 10.1021/jm300041e Plasmodium falciparum 2
21644570 10.1021/jm2003359 Caco-2 2
22524250 10.1021/jm300041e Liver microsomes 2
21644570 10.1021/jm2003359 Plasmodium falciparum 2
21644570 10.1021/jm2003359 HEp-2 1
21644570 10.1021/jm2003359 Rattus norvegicus 1
21644570 10.1021/jm2003359 HeLa 1
21644570 10.1021/jm2003359 CHO 1
21644570 10.1021/jm2003359 Cytochrome P450 1A2 1
21644570 10.1021/jm2003359 Cytochrome P450 2C19 1
21644570 10.1021/jm2003359 Cytochrome P450 2D6 1
21644570 10.1021/jm2003359 Cytochrome P450 3A4 1
23927720 10.1021/jm400314m Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine