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Compound Detail

CHEMBL5427940

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

Basic Information

ChEMBL ID CHEMBL5427940
Phase Preclinical
Structure Type MOL
InChI Key CSHDBBLSXAAVQZ-UHFFFAOYSA-N
1
Targets
16
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

405.2
MW (Da)
2.94
ALogP
4
HBA
1
HBD
82.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14Cl2N4O3
MW 405.24
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.01

Activity Summary

EC50 16 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 9.72 7.8825 0.2 16

Pharmacokinetic Data

Parameter Value Units Species
CL 55.0 mL.min-1.g-1 Mus musculus
CL 42.0 mL.min-1.g-1 Homo sapiens
CL 42.0 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 = 0.19 nM 9.72 Antimalarial activity against late-stage Plasmodium falciparum NF54 V gametocyte... 36812492
Plasmodium falciparum EC50 = 0.5 nM 9.3 Antimalarial activity against late-stage Plasmodium falciparum NF54 V gametocyte... 36812492
Plasmodium falciparum EC50 = 14.0 nM 7.85 Antimalarial activity against asexual stage Rev-resistant Plasmodium falciparum ... 36812492
Plasmodium falciparum EC50 = 15.0 nM 7.82 Antimalarial activity against Plasmodium falciparum Dd2 assessed as reduction in... 36812492
Plasmodium falciparum EC50 = 16.0 nM 7.8 Antimalarial activity against asexual stage multidrug-resistant Plasmodium falci... 36812492
Plasmodium falciparum EC50 = 16.0 nM 7.8 Antimalarial activity against asexual stage multidrug-resistant Plasmodium falci... 36812492
Plasmodium falciparum EC50 = 16.0 nM 7.8 Antimalarial activity against asexual stage multidrug-resistant Plasmodium falci... 36812492
Plasmodium falciparum EC50 = 17.0 nM 7.77 Antimalarial activity against asexual stage multidrug-resistant Plasmodium falci... 36812492
Plasmodium falciparum EC50 = 19.0 nM 7.72 Antimalarial activity against asexual blood-stage Plasmodium falciparum 3D7 asse... 36812492
Plasmodium falciparum EC50 = 19.0 nM 7.72 Antiplasmodial activity against asexual Plasmodium falciparum 3D7 incubated for ... 39134060
Plasmodium falciparum EC50 = 21.0 nM 7.68 Antimalarial activity against asexual stage multidrug-resistant Plasmodium falci... 36812492
Plasmodium falciparum EC50 = 21.0 nM 7.68 Antimalarial activity against asexual stage mefloquine-resistant Plasmodium falc... 36812492
Plasmodium falciparum EC50 = 21.0 nM 7.68 Antimalarial activity against asexual stage mefloquine-resistant Plasmodium falc... 36812492
Plasmodium falciparum EC50 = 28.0 nM 7.55 Antimalarial activity against asexual stage multidrug-resistant Plasmodium falci... 36812492
Plasmodium falciparum EC50 = 34.0 nM 7.47 Antimalarial activity against asexual stage drug-resistant Plasmodium falciparum... 36812492
Plasmodium falciparum EC50 = 173.0 nM 6.76 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 15
36812492 10.1021/acs.jmedchem.2c02092 No relevant target 4
36812492 10.1021/acs.jmedchem.2c02092 ADMET 3
39134060 10.1021/acs.jmedchem.4c01241 No relevant target 2
39134060 10.1021/acs.jmedchem.4c01241 ADMET 2
36812492 10.1021/acs.jmedchem.2c02092 HepG2 1
36812492 10.1021/acs.jmedchem.2c02092 Unchecked 1
39134060 10.1021/acs.jmedchem.4c01241 Plasmodium falciparum 1
39134060 10.1021/acs.jmedchem.4c01241 HepG2 1

Data from ChEMBL 36 via Core Engine