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Compound Detail

CHEMBL5590156

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CN1C(=O)c2ccc(-c3cnn(C)c3)cc2N2C(=O)CCC12C(=O)Nc1cncc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5590156
Phase Preclinical
Structure Type MOL
InChI Key UUWPKHNUZXVGKB-UHFFFAOYSA-N
2
Targets
13
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

450.9
MW (Da)
2.68
ALogP
6
HBA
1
HBD
100.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19ClN6O3
MW 450.89
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.32

Activity Summary

EC50 13 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.77 7.2058 17.0 12
Plasmodium knowlesi
CHEMBL613011
 EC50 6.76 6.76 173.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 49.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 17.0 nM 7.77 Antiplasmodial activity against multidrug resistant Plasmodium falciparum W2mef ... 39134060
Plasmodium falciparum EC50 = 19.0 nM 7.72 Antiplasmodial activity against multidrug resistant asexual Plasmodium falciparu... 39134060
Plasmodium falciparum EC50 = 20.0 nM 7.7 Antiplasmodial activity against multidrug resistant Plasmodium falciparum Dd2 in... 39134060
Plasmodium falciparum EC50 = 23.0 nM 7.64 Antiplasmodial activity against multidrug resistant Plasmodium falciparum CAM3.1... 39134060
Plasmodium falciparum EC50 = 37.0 nM 7.43 Antiplasmodial activity against asexual Plasmodium falciparum 3D7 incubated for ... 39134060
Plasmodium falciparum EC50 = 41.0 nM 7.39 Antiplasmodial activity against multidrug resistant Plasmodium falciparum 7G8 in... 39134060
Plasmodium falciparum EC50 = 43.0 nM 7.37 Antiplasmodial activity against Plasmodium falciparum Dd2 infected in RBC incuba... 39134060
Plasmodium falciparum EC50 = 77.0 nM 7.11 Antiplasmodial activity against Plasmodium falciparum Dd2 harboring D425E mutant... 39134060
Plasmodium falciparum EC50 = 93.0 nM 7.03 Antiplasmodial activity against Plasmodium falciparum Dd2 harboring 2.8x CNV mut... 39134060
Plasmodium falciparum EC50 = 102.0 nM 6.99 Antiplasmodial activity against Plasmodium falciparum Dd2 harboring F156L mutant... 39134060
Plasmodium knowlesi EC50 = 173.0 nM 6.76 Antiplasmodial activity against multidrug resistant Plasmodium knowlesi YH1 infe... 39134060
Plasmodium falciparum EC50 = 672.0 nM 6.17 Antiplasmodial activity against Plasmodium falciparum Dd2 harboring I398F/P990R/... 39134060
Plasmodium falciparum EC50 = 706.0 nM 6.15 Antiplasmodial activity against Plasmodium falciparum Dd2 harboring G358S mutant... 39134060

Literature References

PubMed DOI Target Context # Activities
39134060 10.1021/acs.jmedchem.4c01241 Plasmodium falciparum 12
39134060 10.1021/acs.jmedchem.4c01241 Unchecked 6
39134060 10.1021/acs.jmedchem.4c01241 No relevant target 2
39134060 10.1021/acs.jmedchem.4c01241 ADMET 2
39134060 10.1021/acs.jmedchem.4c01241 HepG2 1
39134060 10.1021/acs.jmedchem.4c01241 Plasmodium knowlesi 1
39134060 10.1021/acs.jmedchem.4c01241 Plasmodium berghei 1

Data from ChEMBL 36 via Core Engine