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Compound Detail

CHEMBL3401699

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Fc1ccc(-c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3401699
Phase Preclinical
Structure Type MOL
InChI Key GZKUUQRZEMFLII-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

411.9
MW (Da)
5.96
ALogP
4
HBA
2
HBD
37.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19ClFN3S
MW 411.93
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.71

Activity Summary

IC50 6 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.1 7.94 8.0 3
HepG2
CHEMBL395
 IC50 4.77 4.77 17105.0 1
RAW264.7
CHEMBL612557
 IC50 4.77 4.77 17105.0 1
PBMC
CHEMBL613107
 IC50 4.77 4.77 17105.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.4667 hr Homo sapiens
T1/2 0.4667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 8.0 nM 8.1 Antimalarial activity against chloroquine-susceptible Plasmodium falciparum afri... 25801154
Plasmodium falciparum IC50 = 10.0 nM 8.0 Antimalarial activity against multidrug-resistant Plasmodium falciparum thailand... 25801154
Plasmodium falciparum IC50 = 19.0 nM 7.72 Antimalarial activity against chloroquine-resistant Plasmodium falciparum indoch... 25801154
RAW264.7 IC50 = 17105.0 nM 4.77 Cytotoxicity against mouse RAW264.7 cells after 48 hrs by MTT assay 25801154
HepG2 IC50 = 17105.0 nM 4.77 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 25801154
PBMC IC50 = 17105.0 nM 4.77 Cytotoxicity against human PBMC cells after 48 hrs by MTT assay 25801154

Literature References

PubMed DOI Target Context # Activities
25801154 10.1016/j.bmc.2015.02.061 Unchecked 9
25801154 10.1016/j.bmc.2015.02.061 Plasmodium berghei 7
25801154 10.1016/j.bmc.2015.02.061 Plasmodium falciparum 3
25801154 10.1016/j.bmc.2015.02.061 RAW264.7 1
25801154 10.1016/j.bmc.2015.02.061 HepG2 1
25801154 10.1016/j.bmc.2015.02.061 PBMC 1
25801154 10.1016/j.bmc.2015.02.061 Liver microsome 1
25801154 10.1016/j.bmc.2015.02.061 Liver 1
25801154 10.1016/j.bmc.2015.02.061 Heme 1
25801154 10.1016/j.bmc.2015.02.061 Mus musculus 1

Data from ChEMBL 36 via Core Engine