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Compound Detail

CHEMBL4208533

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CC(CCCNCc1ccc(-c2csc3ccc(F)cc23)cc1)Nc1ccnc2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4208533
Phase Preclinical
Structure Type MOL
InChI Key SEDWWLPIGYEXLZ-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

504.1
MW (Da)
8.28
ALogP
4
HBA
2
HBD
37.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27ClFN3S
MW 504.07
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.34

Activity Summary

IC50 6 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.08 6.905 82.3 2
Leishmania infantum
CHEMBL612848
 IC50 6.14 6.075 730.0 2
Leishmania tropica
CHEMBL612881
 IC50 6.04 6.04 910.0 1
THP-1
CHEMBL614245
 IC50 5.61 5.61 2440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 82.35 nM 7.08 Antiplasmodial activity against Plasmodium falciparum 3D7 assessed as inhibition... 37163950
Plasmodium falciparum IC50 = 186.79 nM 6.73 Antimalarial activity against Plasmodium falciparum Dd2 assessed as reduction in... 37163950
Leishmania infantum IC50 = 730.0 nM 6.14 Antileishmanial activity against amastigote stage of Leishmania infantum infecte... 30034591
Leishmania tropica IC50 = 910.0 nM 6.04 Antileishmanial activity against Leishmania tropica MHOM/IT/2012/ISS3130 promast... 30034591
Leishmania infantum IC50 = 980.0 nM 6.01 Antileishmanial activity against Leishmania infantum MHOM/TN/80/IPT1 promastigot... 30034591
THP-1 IC50 = 2440.0 nM 5.61 Cytotoxicity against PMA-differentiated human THP1 cells after 72 hrs by MTT ass... 30034591

Literature References

PubMed DOI Target Context # Activities
30034591 10.1021/acsmedchemlett.8b00053 Leishmania infantum 3
30034591 10.1021/acsmedchemlett.8b00053 Unchecked 3
37163950 10.1016/j.ejmech.2023.115458 Plasmodium falciparum 2
30034591 10.1021/acsmedchemlett.8b00053 Leishmania tropica 1
30034591 10.1021/acsmedchemlett.8b00053 THP-1 1

Data from ChEMBL 36 via Core Engine