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Compound Detail

CHEMBL5505780

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

Basic Information

ChEMBL ID CHEMBL5505780
Phase Preclinical
Structure Type MOL
InChI Key LAPCOEXSSWNJNU-UHFFFAOYSA-N
3
Targets
17
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

490.4
MW (Da)
3.98
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22Cl2FN3O4S
MW 490.38
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -2.24

Activity Summary

EC50 16 meas. best 9.0
Kd 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 9.0 8.4173 1.0 15
Unchecked
CHEMBL612545
 Kd 8.0 8.0 10.0 1
HepG2
CHEMBL395
 EC50 4.5 4.5 31500.0 1

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 = 1.0 nM 9.0 Antimalarial activity against KAF-156 resistant Plasmodium falciparum Dd2 harbor... 38554474
Plasmodium falciparum EC50 = 1.0 nM 9.0 Antimalarial activity against chloroquine and mefloquine resistant Plasmodium fa... 38554474
Plasmodium falciparum EC50 = 1.0 nM 9.0 Antimalarial activity against chloroquine and mefloquine resistant Plasmodium fa... 38554474
Plasmodium falciparum EC50 = 1.0 nM 9.0 Antimalarial activity against atovaquone resistant Plasmodium falciparum TM90-C2... 38554474
Plasmodium falciparum EC50 = 1.0 nM 9.0 Antimalarial activity against ELQ-300 resistant Plasmodium falciparum Dd2 harbor... 38554474
Plasmodium falciparum EC50 = 1.0 nM 9.0 Antimalarial activity against MMV-048 resistant Plasmodium falciparum Dd2 harbor... 38554474
Plasmodium falciparum EC50 = 1.0 nM 9.0 Antimalarial activity against DDD-107498 resistant Plasmodium falciparum Dd2 har... 38554474
Plasmodium falciparum EC50 = 1.0 nM 9.0 Antimalarial activity against DSM-265 resistant Plasmodium falciparum Dd2 harbor... 38554474
Plasmodium falciparum EC50 = 1.0 nM 9.0 Antimalarial activity against Plasmodium falciparum Dd2 assessed as reduction in... 38554474
Plasmodium falciparum EC50 = 2.0 nM 8.7 Antimalarial activity against chloroquine and mefloquine resistant Plasmodium fa... 38554474
Plasmodium falciparum EC50 = 2.0 nM 8.7 Antimalarial activity against chloroquine and mefloquine resistant Plasmodium fa... 38554474
Plasmodium falciparum EC50 = 4.0 nM 8.4 Antimalarial activity against MMV006833 resistant Plasmodium falciparum 3D7 asse... 38554474
Plasmodium falciparum EC50 = 5.0 nM 8.3 Antimalarial activity against asexual blood stage Plasmodium falciparum 3D7 asse... 38554474
Unchecked Kd = 10.0 nM 8.0 Binding affinity to recombinant Plasmodium falciparum START1 assessed as dissoci... 38554474
Plasmodium falciparum EC50 = 2200.0 nM 5.66 Antimalarial activity against MMV006833 resistant Plasmodium falciparum 3D7 harb... 38554474
Plasmodium falciparum EC50 = 3200.0 nM 5.5 Antimalarial activity against MMV006833 resistant Plasmodium falciparum 3D7 harb... 38554474
HepG2 EC50 = 31500.0 nM 4.5 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 38554474

Literature References

PubMed DOI Target Context # Activities
38554474 10.1016/j.ejmech.2024.116354 Plasmodium falciparum 18
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
38554474 10.1016/j.ejmech.2024.116354 Unchecked 1

Data from ChEMBL 36 via Core Engine