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Compound Detail

CHEMBL4096132

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COc1ccc(-c2nc(SC)nc(NCCCCNc3ccnc4cc(Cl)ccc34)c2C#N)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096132
Phase Preclinical
Structure Type MOL
InChI Key GOJSGCRMSLQMBW-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

535.1
MW (Da)
6.26
ALogP
9
HBA
2
HBD
105.0
PSA (Ų)
0.13
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27ClN6O2S
MW 535.07
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.41

Activity Summary

IC50 5 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.71 6.3 192.8 2
CCRF-CEM
CHEMBL382
 IC50 4.8 4.8 16000.0 1
L1210
CHEMBL386
 IC50 4.75 4.75 18000.0 1
HeLa
CHEMBL399
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 192.8 nM 6.71 Antimalarial activity against chloroquine-sensitive asexual intraerythrocytic st... 26114811
Plasmodium falciparum IC50 = 1283.3 nM 5.89 Antimalarial activity against chloroquine-resistant asexual intraerythrocytic st... 26114811
CCRF-CEM IC50 = 16000.0 nM 4.8 Cytotoxicity against human CEM cells assessed as inhibition of cell proliferatio... 26114811
L1210 IC50 = 18000.0 nM 4.75 Cytotoxicity against mouse L1210 cells assessed as inhibition of cell proliferat... 26114811
HeLa IC50 = 20000.0 nM 4.7 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 Vesicular stomatitis virus 2
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 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