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Compound Detail

CHEMBL5416583

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Cc1cccc(NC(=O)C23CCC(=O)N2c2ccccc2C(=O)N3C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5416583
Phase Preclinical
Structure Type MOL
InChI Key YVGLEELCLGPCHC-UHFFFAOYSA-N
2
Targets
16
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
2.54
ALogP
3
HBA
1
HBD
69.7
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O3
MW 349.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.92

Activity Summary

EC50 16 meas. best 9.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 9.06 7.0247 0.9 15
Unchecked
CHEMBL612545
 EC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 0.88 nM 9.06 Antimalarial activity against late-stage Plasmodium falciparum NF54 V gametocyte... 36812492
Plasmodium falciparum EC50 = 1.05 nM 8.98 Antimalarial activity against late-stage Plasmodium falciparum NF54 V gametocyte... 36812492
Plasmodium falciparum EC50 = 17.0 nM 7.77 Antimalarial activity against asexual stage drug-resistant Plasmodium falciparum... 36812492
Plasmodium falciparum EC50 = 135.0 nM 6.87 Antimalarial activity against asexual stage Rev-resistant Plasmodium falciparum ... 36812492
Plasmodium falciparum EC50 = 143.0 nM 6.84 Antimalarial activity against asexual stage multidrug-resistant Plasmodium falci... 36812492
Plasmodium falciparum EC50 = 148.0 nM 6.83 Antimalarial activity against asexual stage multidrug-resistant Plasmodium falci... 36812492
Plasmodium falciparum EC50 = 170.0 nM 6.77 Antimalarial activity against asexual blood-stage Plasmodium falciparum 3D7 asse... 36812492
Plasmodium falciparum EC50 = 171.0 nM 6.77 Antimalarial activity against Plasmodium falciparum Dd2 assessed as reduction in... 36812492
Plasmodium falciparum EC50 = 172.0 nM 6.76 Antimalarial activity against asexual stage multidrug-resistant Plasmodium falci... 36812492
Plasmodium falciparum EC50 = 177.0 nM 6.75 Antimalarial activity against asexual stage multidrug-resistant Plasmodium falci... 36812492
Plasmodium falciparum EC50 = 203.0 nM 6.69 Antimalarial activity against asexual stage mefloquine-resistant Plasmodium falc... 36812492
Plasmodium falciparum EC50 = 210.0 nM 6.68 Antimalarial activity against asexual stage multidrug-resistant Plasmodium falci... 36812492
Unchecked EC50 = 230.0 nM 6.64 Inhibition of trophozoite stage Plasmodium falciparum 3D7 ATP4 ATPase assessed a... 36812492
Plasmodium falciparum EC50 = 297.0 nM 6.53 Antimalarial activity against asexual stage multidrug-resistant Plasmodium falci... 36812492
Plasmodium falciparum EC50 = 298.0 nM 6.53 Antimalarial activity against asexual stage mefloquine-resistant Plasmodium falc... 36812492
Plasmodium falciparum EC50 = 2860.0 nM 5.54 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 18
36812492 10.1021/acs.jmedchem.2c02092 Unchecked 4
36812492 10.1021/acs.jmedchem.2c02092 HepG2 1

Data from ChEMBL 36 via Core Engine