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Compound Detail

CHEMBL4783405

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C[C@@H](C(=O)N1CCCCC1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4783405
Phase Preclinical
Structure Type MOL
InChI Key WAKGHUCCSACPSB-SFHVURJKSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

421.6
MW (Da)
2.69
ALogP
4
HBA
0
HBD
60.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H35N3O3S
MW 421.61
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -1.84

Activity Summary

EC50 7 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.7 6.0783 200.0 6
Plasmodium knowlesi
CHEMBL613011
 EC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 200.0 nM 6.7 Antimalarial activity against Plasmodium falciparum 3D7 incubated for 72 hrs by ... 33610028
Plasmodium falciparum EC50 = 490.0 nM 6.31 Antimalarial activity against asexual blood stage of Mefloquine-resistant Plasmo... 33610028
Plasmodium falciparum EC50 = 610.0 nM 6.21 Antimalarial activity against asexual blood stage of Plasmodium falciparum 3D7 a... 33610028
Plasmodium falciparum EC50 = 860.0 nM 6.07 Antimalarial activity against asexual blood stage of chloroquine-resistant Plasm... 33610028
Plasmodium knowlesi EC50 = 1300.0 nM 5.89 Antimalarial activity against asexual blood stage of Plasmodium knowlesi YHI ass... 33610028
Plasmodium falciparum EC50 = 1300.0 nM 5.89 Antimalarial activity against asexual blood stage of artemisinin-resistant Plasm... 33610028
Plasmodium falciparum EC50 = 5100.0 nM 5.29 Antimalarial activity against asexual blood stage of chloroquine-resistant Plasm... 33610028

Literature References

PubMed DOI Target Context # Activities
33610028 10.1016/j.ejmech.2021.113253 Plasmodium falciparum 13
33610028 10.1016/j.ejmech.2021.113253 HepG2 1
33610028 10.1016/j.ejmech.2021.113253 Plasmodium knowlesi 1
33610028 10.1016/j.ejmech.2021.113253 Unchecked 1

Data from ChEMBL 36 via Core Engine