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Compound Detail

CHEMBL2058843

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CC1(C)NC(=O)Cn2c1nc(-c1ccc(F)cc1)c2Nc1ccc(F)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2058843
Phase Preclinical
Structure Type MOL
InChI Key GJFPMCIOZQKVHI-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
11
PK Parameters
9
Publications
0
Known Names

Molecular Properties

402.8
MW (Da)
4.59
ALogP
4
HBA
2
HBD
59.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17ClF2N4O
MW 402.83
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.43

Activity Summary

EC50 2 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.44 7.315 36.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 20391.25 ng.hr.mL-1 Mus musculus
AUC 6654.75 ng.hr.mL-1 Mus musculus
AUC 844.73 ng.hr.mL-1 Rattus norvegicus
CL 12.5 mL.min-1.kg-1 Mus musculus
Cmax 3651.0 nM Mus musculus
Cmax 504.44 nM Rattus norvegicus
F 77.0 % Mus musculus
T1/2 2.71 hr Mus musculus
T1/2 2.8 hr Mus musculus
Tmax 1.0 hr Mus musculus
Vd 2.7 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 36.0 nM 7.44 Antimalarial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR gre... 22524250
Plasmodium falciparum EC50 = 65.0 nM 7.19 Antimalarial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gree... 22524250

Literature References

PubMed DOI Target Context # Activities
22524250 10.1021/jm300041e Mus musculus 9
22524250 10.1021/jm300041e Plasmodium berghei 6
22524250 10.1021/jm300041e Rattus norvegicus 3
22524250 10.1021/jm300041e Caco-2 2
22524250 10.1021/jm300041e Liver microsomes 2
22524250 10.1021/jm300041e Liver 2
22524250 10.1021/jm300041e Plasmodium falciparum 2
22524250 10.1021/jm300041e ADMET 1
22524250 10.1021/jm300041e Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine