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Compound Detail

CHEMBL5557730

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O=C(CNc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(F)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5557730
Phase Preclinical
Structure Type MOL
InChI Key VPOUSULIDBLXOO-UHFFFAOYSA-N
1
Targets
12
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

462.3
MW (Da)
3.20
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18Cl2FN3O4S
MW 462.33
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -2.66

Activity Summary

EC50 12 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.7 7.4717 20.0 12

Pharmacokinetic Data

Parameter Value Units Species
CL 462.0 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 Antimalarial activity against DSM-265 resistant Plasmodium falciparum Dd2 harbor... 38554474
Plasmodium falciparum EC50 = 24.0 nM 7.62 Antimalarial activity against ELQ-300 resistant Plasmodium falciparum Dd2 harbor... 38554474
Plasmodium falciparum EC50 = 26.0 nM 7.58 Antimalarial activity against KAF-156 resistant Plasmodium falciparum Dd2 harbor... 38554474
Plasmodium falciparum EC50 = 26.0 nM 7.58 Antimalarial activity against chloroquine and mefloquine resistant Plasmodium fa... 38554474
Plasmodium falciparum EC50 = 28.0 nM 7.55 Antimalarial activity against DDD-107498 resistant Plasmodium falciparum Dd2 har... 38554474
Plasmodium falciparum EC50 = 28.0 nM 7.55 Antimalarial activity against MMV-048 resistant Plasmodium falciparum Dd2 harbor... 38554474
Plasmodium falciparum EC50 = 31.0 nM 7.51 Antimalarial activity against atovaquone resistant Plasmodium falciparum TM90-C2... 38554474
Plasmodium falciparum EC50 = 32.0 nM 7.5 Antimalarial activity against chloroquine and mefloquine resistant Plasmodium fa... 38554474
Plasmodium falciparum EC50 = 42.0 nM 7.38 Antimalarial activity against chloroquine and mefloquine resistant Plasmodium fa... 38554474
Plasmodium falciparum EC50 = 48.0 nM 7.32 Antimalarial activity against chloroquine and mefloquine resistant Plasmodium fa... 38554474
Plasmodium falciparum EC50 = 54.0 nM 7.27 Antimalarial activity against Plasmodium falciparum Dd2 assessed as reduction in... 38554474
Plasmodium falciparum EC50 = 80.0 nM 7.1 Antimalarial activity against asexual blood stage Plasmodium falciparum 3D7 asse... 38554474

Literature References

PubMed DOI Target Context # Activities
38554474 10.1016/j.ejmech.2024.116354 Plasmodium falciparum 12
38554474 10.1016/j.ejmech.2024.116354 ADMET 2
38554474 10.1016/j.ejmech.2024.116354 No relevant target 2
38554474 10.1016/j.ejmech.2024.116354 HepG2 1

Data from ChEMBL 36 via Core Engine