Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL531475

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2N)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL531475
Phase Preclinical
Structure Type MOL
InChI Key MPUUTGILUJDKKP-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
19
PK Parameters
20
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
2.80
ALogP
6
HBA
1
HBD
95.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N3O3S
MW 355.42
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.09

Activity Summary

IC50 6 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.29 7.29 51.0 4
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.52 5.49 3000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 4673.77 ng.hr.mL-1 Rattus norvegicus
AUC 4176.19 ng.hr.mL-1 Rattus norvegicus
AUC 40756.01 ng.hr.mL-1 Rattus norvegicus
CL 28.0 mL.min-1.g-1 Homo sapiens
CL 16.7 mL.min-1.kg-1 Rattus norvegicus
CL 18.3 mL.min-1.kg-1 Rattus norvegicus
CL 6.2 mL.min-1.g-1 Homo sapiens
Cmax 5400.0 nM Rattus norvegicus
Cmax 21000.0 nM Rattus norvegicus
F 83.0 % Rattus norvegicus
F 100.0 % Rattus norvegicus
T1/2 1.65 hr Homo sapiens
T1/2 8.0 hr Rattus norvegicus
T1/2 6.7 hr Rattus norvegicus
T1/2 6.5 hr Rattus norvegicus
T1/2 8.7 hr Rattus norvegicus
T1/2 4.683 hr Homo sapiens
Tmax 0.25 hr Rattus norvegicus
Tmax 1.75 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 51.0 nM 7.29 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 a... 22390538
Plasmodium falciparum IC50 = 51.0 nM 7.29 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 aft... 22390538
Plasmodium falciparum IC50 = 51.0 nM 7.29 Antiplasmodial activity against multidrug sensitive Plasmodium falciparum NF54 a... 24099149
Plasmodium falciparum IC50 = 51.0 nM 7.29 Antiplasmodial activity against multidrug resistant Plasmodium falciparum K1 ass... 24099149
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3000.0 nM 5.52 Inhibition of human ERG expressed in CHO cells by IonWorks assay 22390538
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3500.0 nM 5.46 Inhibition of human ERG channel expressed in Chinese hamster lung cells after 6 ... 23927599

Literature References

PubMed DOI Target Context # Activities
22390538 10.1021/jm3001373 Plasmodium berghei 14
22390538 10.1021/jm3001373 Rattus norvegicus 13
20485427 10.1038/nature09107 Plasmodium falciparum 4
24099149 10.1021/jm401278d No relevant target 3
24099149 10.1021/jm401278d Liver microsome 2
22390538 10.1021/jm3001373 Liver microsomes 2
22390538 10.1021/jm3001373 Plasma 2
22390538 10.1021/jm3001373 No relevant target 2
22390538 10.1021/jm3001373 Plasmodium falciparum 2
24099149 10.1021/jm401278d Plasmodium falciparum 2
22390538 10.1021/jm3001373 Nucleic Acid 1
22390538 10.1021/jm3001373 Salmonella typhimurium 1
22390538 10.1021/jm3001373 L6 1
22390538 10.1021/jm3001373 Cytochrome P450 3A4/3A5 1
22390538 10.1021/jm3001373 Cytochrome P450 2D6 1
22390538 10.1021/jm3001373 Cytochrome P450 2C19 1
22390538 10.1021/jm3001373 Cytochrome P450 2C9 1
22390538 10.1021/jm3001373 Cytochrome P450 1A2 1
- 10.6019/CHEMBL3433997 Glucose transporter 1
20485427 10.1038/nature09107 Unchecked 1

Data from ChEMBL 36 via Core Engine