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Compound Detail

CHEMBL4066702

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CSc1nc(NCCCNc2ccnc3cc(Cl)ccc23)c(C#N)c(-c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066702
Phase Preclinical
Structure Type MOL
InChI Key KVXIMLHYRGICCY-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

461.0
MW (Da)
5.85
ALogP
7
HBA
2
HBD
86.5
PSA (Ų)
0.19
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 C24H21ClN6S
MW 460.99
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.69

Activity Summary

IC50 5 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.87 6.685 133.7 2
CCRF-CEM
CHEMBL382
 IC50 5.33 5.33 4700.0 1
L1210
CHEMBL386
 IC50 5.33 5.33 4700.0 1
HeLa
CHEMBL399
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 133.7 nM 6.87 Antimalarial activity against chloroquine-sensitive asexual intraerythrocytic st... 26114811
Plasmodium falciparum IC50 = 319.4 nM 6.5 Antimalarial activity against chloroquine-resistant asexual intraerythrocytic st... 26114811
L1210 IC50 = 4700.0 nM 5.33 Cytotoxicity against mouse L1210 cells assessed as inhibition of cell proliferat... 26114811
CCRF-CEM IC50 = 4700.0 nM 5.33 Cytotoxicity against human CEM cells assessed as inhibition of cell proliferatio... 26114811
HeLa IC50 = 11000.0 nM 4.96 Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati... 26114811

Literature References

PubMed DOI Target Context # Activities
26114811 10.1016/j.ejmech.2015.06.024 Plasmodium falciparum 3
26114811 10.1016/j.ejmech.2015.06.024 MDCK 2
26114811 10.1016/j.ejmech.2015.06.024 Human alphaherpesvirus 3 2
26114811 10.1016/j.ejmech.2015.06.024 Human betaherpesvirus 5 2
26114811 10.1016/j.ejmech.2015.06.024 Influenza A virus 2
26114811 10.1016/j.ejmech.2015.06.024 Coxsackievirus 2
26114811 10.1016/j.ejmech.2015.06.024 Vesicular stomatitis virus 2
26114811 10.1016/j.ejmech.2015.06.024 Human alphaherpesvirus 1 2
26114811 10.1016/j.ejmech.2015.06.024 HEL 2
26114811 10.1016/j.ejmech.2015.06.024 Unchecked 2
26114811 10.1016/j.ejmech.2015.06.024 HeLa 2
26114811 10.1016/j.ejmech.2015.06.024 Human alphaherpesvirus 2 1
26114811 10.1016/j.ejmech.2015.06.024 Vaccinia virus 1
26114811 10.1016/j.ejmech.2015.06.024 Vero 1
26114811 10.1016/j.ejmech.2015.06.024 unidentified adenovirus 1
26114811 10.1016/j.ejmech.2015.06.024 Human orthopneumovirus 1
26114811 10.1016/j.ejmech.2015.06.024 Human respirovirus 3 1
26114811 10.1016/j.ejmech.2015.06.024 Mammalian orthoreovirus 1 1
26114811 10.1016/j.ejmech.2015.06.024 Influenza B virus 1
26114811 10.1016/j.ejmech.2015.06.024 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine