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Compound Detail

CHEMBL5592130

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CN1C(=O)c2c(F)cc(-c3cnn(C)c3)cc2N2C(=O)CCC12C(=O)Nc1cncc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5592130
Phase Preclinical
Structure Type MOL
InChI Key FXTOIXOMBUVTTG-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

468.9
MW (Da)
2.82
ALogP
6
HBA
1
HBD
100.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18ClFN6O3
MW 468.88
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.52

Activity Summary

EC50 9 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.4 7.8625 4.0 8
Plasmodium knowlesi
CHEMBL613011
 EC50 7.43 7.43 37.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 52.0 mL.min-1.g-1 Homo sapiens
Cmax 0.03 ug.mL-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 4.0 nM 8.4 Antiplasmodial activity against multidrug resistant Plasmodium falciparum Dd2 in... 39134060
Plasmodium falciparum EC50 = 4.0 nM 8.4 Antiplasmodial activity against multidrug resistant Plasmodium falciparum W2mef ... 39134060
Plasmodium falciparum EC50 = 4.0 nM 8.4 Antiplasmodial activity against multidrug resistant Plasmodium falciparum CAM3.1... 39134060
Plasmodium falciparum EC50 = 5.0 nM 8.3 Antiplasmodial activity against multidrug resistant asexual Plasmodium falciparu... 39134060
Plasmodium falciparum EC50 = 8.0 nM 8.1 Antiplasmodial activity against multidrug resistant Plasmodium falciparum 7G8 in... 39134060
Plasmodium falciparum EC50 = 14.0 nM 7.85 Antiplasmodial activity against asexual Plasmodium falciparum 3D7 incubated for ... 39134060
Plasmodium knowlesi EC50 = 37.0 nM 7.43 Antiplasmodial activity against multidrug resistant Plasmodium knowlesi YH1 infe... 39134060
Plasmodium falciparum EC50 = 98.0 nM 7.01 Antiplasmodial activity against Plasmodium falciparum NF54 stage V gametocytes a... 39134060
Plasmodium falciparum EC50 = 361.0 nM 6.44 Antiplasmodial activity against Plasmodium falciparum NF54 stage V gametocytes a... 39134060

Literature References

PubMed DOI Target Context # Activities
39134060 10.1021/acs.jmedchem.4c01241 Plasmodium falciparum 17
39134060 10.1021/acs.jmedchem.4c01241 ADMET 5
39134060 10.1021/acs.jmedchem.4c01241 Unchecked 4
39134060 10.1021/acs.jmedchem.4c01241 No relevant target 2
39134060 10.1021/acs.jmedchem.4c01241 HepG2 1
39134060 10.1021/acs.jmedchem.4c01241 Plasmodium knowlesi 1

Data from ChEMBL 36 via Core Engine