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Compound Detail

CHEMBL5418901

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O=C1CCC2(C(=O)Nc3ccccc3Cl)N1c1ccccc1CN2C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5418901
Phase Preclinical
Structure Type MOL
InChI Key AZIYLQYRAILJLO-UHFFFAOYSA-N
1
Targets
13
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

381.9
MW (Da)
3.78
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClN3O2
MW 381.86
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.79

Activity Summary

EC50 13 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.3 6.9662 50.0 13

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 50.0 nM 7.3 Antimalarial activity against asexual stage drug-resistant Plasmodium falciparum... 36812492
Plasmodium falciparum EC50 = 63.0 nM 7.2 Antimalarial activity against Plasmodium falciparum Dd2 assessed as reduction in... 36812492
Plasmodium falciparum EC50 = 63.0 nM 7.2 Antimalarial activity against asexual stage multidrug-resistant Plasmodium falci... 36812492
Plasmodium falciparum EC50 = 84.0 nM 7.08 Antimalarial activity against asexual stage multidrug-resistant Plasmodium falci... 36812492
Plasmodium falciparum EC50 = 84.0 nM 7.08 Antimalarial activity against asexual stage Rev-resistant Plasmodium falciparum ... 36812492
Plasmodium falciparum EC50 = 90.0 nM 7.05 Antimalarial activity against asexual blood-stage Plasmodium falciparum 3D7 asse... 36812492
Plasmodium falciparum EC50 = 97.0 nM 7.01 Antimalarial activity against asexual stage mefloquine-resistant Plasmodium falc... 36812492
Plasmodium falciparum EC50 = 100.0 nM 7.0 Antimalarial activity against asexual stage mefloquine-resistant Plasmodium falc... 36812492
Plasmodium falciparum EC50 = 107.0 nM 6.97 Antimalarial activity against asexual stage multidrug-resistant Plasmodium falci... 36812492
Plasmodium falciparum EC50 = 111.0 nM 6.96 Antimalarial activity against asexual stage multidrug-resistant Plasmodium falci... 36812492
Plasmodium falciparum EC50 = 112.0 nM 6.95 Antimalarial activity against asexual stage multidrug-resistant Plasmodium falci... 36812492
Plasmodium falciparum EC50 = 119.0 nM 6.92 Antimalarial activity against asexual stage multidrug-resistant Plasmodium falci... 36812492
Plasmodium falciparum EC50 = 1440.0 nM 5.84 Antimalarial activity against asexual stage drug-resistant Plasmodium falciparum... 36812492

Literature References

PubMed DOI Target Context # Activities
36812492 10.1021/acs.jmedchem.2c02092 Plasmodium falciparum 13
36812492 10.1021/acs.jmedchem.2c02092 HepG2 1
36812492 10.1021/acs.jmedchem.2c02092 Unchecked 1

Data from ChEMBL 36 via Core Engine