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Compound Detail

CHEMBL583558

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Cc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)S2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL583558
Phase Preclinical
Structure Type MOL
InChI Key MZPFILZBJZGYHV-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

269.4
MW (Da)
3.36
ALogP
2
HBA
0
HBD
7.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17N2S+
MW 269.39
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.17

Activity Summary

EC50 4 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.2 6.3775 63.1 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 63.1 nM 7.2 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 676.0 nM 6.17 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 825.0 nM 6.08 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 879.0 nM 6.06 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783

Literature References

PubMed DOI Target Context # Activities
20485428 10.1038/nature09099 Plasmodium falciparum 9
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 4
18579783 10.1073/pnas.0802982105 Unchecked 2
18579783 10.1073/pnas.0802982105 Huh-7 2
20485428 10.1038/nature09099 Toxoplasma gondii 1
20485428 10.1038/nature09099 Trypanosoma brucei 1
20485428 10.1038/nature09099 HepG2 1
20485428 10.1038/nature09099 HEK293 1
20485428 10.1038/nature09099 Leishmania major 1
20485428 10.1038/nature09099 BJ 1
20485428 10.1038/nature09099 Raji 1

Data from ChEMBL 36 via Core Engine