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Compound Detail

CHEMBL4761334

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C[C@@H](C(=O)N1CCc2ccccc2C1(C)C)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4761334
Phase Preclinical
Structure Type MOL
InChI Key QTFWHGASPPWRJL-NRFANRHFSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

497.7
MW (Da)
4.00
ALogP
4
HBA
0
HBD
60.9
PSA (Ų)
0.64
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 C28H39N3O3S
MW 497.71
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.23

Activity Summary

EC50 8 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.0 7.4667 10.0 6
Plasmodium knowlesi
CHEMBL613011
 EC50 7.05 7.05 90.0 1
HepG2
CHEMBL395
 EC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 10.0 nM 8.0 Antimalarial activity against asexual blood stage of Plasmodium falciparum 3D7 a... 33610028
Plasmodium falciparum EC50 = 20.0 nM 7.7 Antimalarial activity against asexual blood stage of artemisinin-resistant Plasm... 33610028
Plasmodium falciparum EC50 = 30.0 nM 7.52 Antimalarial activity against asexual blood stage of chloroquine-resistant Plasm... 33610028
Plasmodium falciparum EC50 = 40.0 nM 7.4 Antimalarial activity against asexual blood stage of Mefloquine-resistant Plasmo... 33610028
Plasmodium falciparum EC50 = 60.0 nM 7.22 Antimalarial activity against asexual blood stage of chloroquine-resistant Plasm... 33610028
Plasmodium knowlesi EC50 = 90.0 nM 7.05 Antimalarial activity against asexual blood stage of Plasmodium knowlesi YHI ass... 33610028
Plasmodium falciparum EC50 = 110.0 nM 6.96 Antimalarial activity against Plasmodium falciparum 3D7 incubated for 72 hrs by ... 33610028
HepG2 EC50 = 26000.0 nM 4.58 Cytotoxicity against human HePG2 cells assessed as growth inhibition after 48 hr... 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

Data from ChEMBL 36 via Core Engine