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Compound Detail

CHEMBL3401700

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Fc1ccc(-c2ccc(CNCCCNc3ccnc4cc(Cl)ccc34)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3401700
Phase Preclinical
Structure Type MOL
InChI Key YXVPONIUZNSTAR-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

426.0
MW (Da)
6.35
ALogP
4
HBA
2
HBD
37.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21ClFN3S
MW 425.96
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.63

Activity Summary

IC50 6 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.85 7.7433 14.0 3
HepG2
CHEMBL395
 IC50 5.16 5.16 6890.0 1
RAW264.7
CHEMBL612557
 IC50 5.16 5.16 6890.0 1
PBMC
CHEMBL613107
 IC50 5.16 5.16 6890.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.8167 hr Homo sapiens
T1/2 0.5167 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 14.0 nM 7.85 Antimalarial activity against chloroquine-susceptible Plasmodium falciparum afri... 25801154
Plasmodium falciparum IC50 = 16.0 nM 7.8 Antimalarial activity against multidrug-resistant Plasmodium falciparum thailand... 25801154
Plasmodium falciparum IC50 = 26.0 nM 7.58 Antimalarial activity against chloroquine-resistant Plasmodium falciparum indoch... 25801154
RAW264.7 IC50 = 6890.0 nM 5.16 Cytotoxicity against mouse RAW264.7 cells after 48 hrs by MTT assay 25801154
HepG2 IC50 = 6890.0 nM 5.16 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 25801154
PBMC IC50 = 6890.0 nM 5.16 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 5
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