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Compound Detail

CHEMBL5590696

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CN1C(=O)c2ccc(-n3cccn3)cc2N2C(=O)CCC12C(=O)Nc1cncc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5590696
Phase Preclinical
Structure Type MOL
InChI Key XXALPNIBAWSCMA-UHFFFAOYSA-N
2
Targets
15
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

436.9
MW (Da)
2.47
ALogP
6
HBA
1
HBD
100.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17ClN6O3
MW 436.86
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.64

Activity Summary

EC50 15 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.7 6.8686 20.0 14
Plasmodium knowlesi
CHEMBL613011
 EC50 7.0 7.0 99.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 53.0 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 = 20.0 nM 7.7 Antiplasmodial activity against multidrug resistant Plasmodium falciparum W2mef ... 39134060
Plasmodium falciparum EC50 = 23.0 nM 7.64 Antiplasmodial activity against multidrug resistant Plasmodium falciparum Dd2 in... 39134060
Plasmodium falciparum EC50 = 24.0 nM 7.62 Antiplasmodial activity against multidrug resistant asexual Plasmodium falciparu... 39134060
Plasmodium falciparum EC50 = 27.0 nM 7.57 Antiplasmodial activity against multidrug resistant Plasmodium falciparum CAM3.1... 39134060
Plasmodium falciparum EC50 = 31.0 nM 7.51 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 knowlesi EC50 = 99.0 nM 7.0 Antiplasmodial activity against multidrug resistant Plasmodium knowlesi YH1 infe... 39134060
Plasmodium falciparum EC50 = 161.0 nM 6.79 Antiplasmodial activity against Plasmodium falciparum Dd2 infected in RBC incuba... 39134060
Plasmodium falciparum EC50 = 230.0 nM 6.64 Antiplasmodial activity against Plasmodium falciparum Dd2 harboring D425E mutant... 39134060
Plasmodium falciparum EC50 = 327.0 nM 6.49 Antiplasmodial activity against Plasmodium falciparum Dd2 harboring 2.8x CNV mut... 39134060
Plasmodium falciparum EC50 = 326.0 nM 6.49 Antiplasmodial activity against Plasmodium falciparum NF54 stage V gametocytes a... 39134060
Plasmodium falciparum EC50 = 332.0 nM 6.48 Antiplasmodial activity against Plasmodium falciparum Dd2 harboring F156L mutant... 39134060
Plasmodium falciparum EC50 = 953.0 nM 6.02 Antiplasmodial activity against Plasmodium falciparum NF54 stage V gametocytes a... 39134060
Plasmodium falciparum EC50 = 1190.0 nM 5.92 Antiplasmodial activity against Plasmodium falciparum Dd2 harboring G358S mutant... 39134060
Plasmodium falciparum EC50 = 1250.0 nM 5.9 Antiplasmodial activity against Plasmodium falciparum Dd2 harboring I398F/P990R/... 39134060

Literature References

PubMed DOI Target Context # Activities
39134060 10.1021/acs.jmedchem.4c01241 Plasmodium falciparum 14
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