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Compound Detail

CHEMBL3416958

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Cc1ccc(-c2cc3nc(NC(C)C)[nH]c(=O)c3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3416958
Phase Preclinical
Structure Type MOL
InChI Key MZMQTACIOOLMBN-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
3.78
ALogP
4
HBA
2
HBD
57.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17N3OS
MW 299.40
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.40

Activity Summary

IC50 3 meas. best 6.61
EC50 1 meas. best 4.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.61 6.2533 247.0 3
Plasmodium berghei
CHEMBL612653
 EC50 4.25 4.25 55600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 214.0 mL.min-1.g-1 Mus musculus
T1/2 0.1833 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 247.0 nM 6.61 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 25791675
Plasmodium falciparum IC50 = 800.0 nM 6.1 Antiplasmodial activity against multi-drug resistant Plasmodium falciparum K1 in... 25791675
Plasmodium falciparum IC50 = 900.0 nM 6.05 Antiplasmodial activity against multi-drug resistant Plasmodium falciparum K1 in... 25791675
Plasmodium berghei EC50 = 55600.0 nM 4.25 Antiplasmodial activity against hepatic stage of Plasmodium berghei ANKA sporozo... 37857143

Literature References

PubMed DOI Target Context # Activities
25791675 10.1016/j.ejmech.2015.03.011 Plasmodium falciparum 4
25791675 10.1016/j.ejmech.2015.03.011 Unchecked 4
25791675 10.1016/j.ejmech.2015.03.011 Salmonella typhimurium 4
37857143 10.1016/j.ejmech.2023.115873 ADMET 2
25791675 10.1016/j.ejmech.2015.03.011 HepG2 1
25791675 10.1016/j.ejmech.2015.03.011 Leishmania donovani 1
25791675 10.1016/j.ejmech.2015.03.011 Toxoplasma gondii 1
25791675 10.1016/j.ejmech.2015.03.011 ADMET 1
37857143 10.1016/j.ejmech.2023.115873 Plasmodium berghei 1
37857143 10.1016/j.ejmech.2023.115873 Hepatocyte 1

Data from ChEMBL 36 via Core Engine