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

CHEMBL528492

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
CCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL528492
Phase Preclinical
Structure Type MOL
InChI Key ZWDQHIQCUROYHG-UHFFFAOYSA-N
Parent Compound CHEMBL333873
Active Moiety CHEMBL333873
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

261.3
MW (Da)
1.27
ALogP
6
HBA
2
HBD
89.2
PSA (Ų)
0.86
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 C13H20ClN5O
MW 297.79
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.58

Activity Summary

IC50 7 meas. best 7.33
EC50 1 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium yoelii
CHEMBL612889
 IC50 7.33 7.33 46.8 1
Plasmodium falciparum
CHEMBL364
 EC50 7.1 7.1 79.0 1
Unchecked
CHEMBL612545
 IC50 5.53 5.1075 2950.0 4
Plasmodium falciparum
CHEMBL364
 IC50 5.09 5.09 8132.0 1
MRC5
CHEMBL614181
 IC50 4.67 4.67 21112.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium yoelii IC50 = 46.8 nM 7.33 NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... 22096101
Plasmodium falciparum EC50 = 79.0 nM 7.1 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Unchecked IC50 = 2950.0 nM 5.53 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 5900.0 nM 5.23 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 8132.0 nM 5.09 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Unchecked IC50 = 14000.0 nM 4.85 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 15220.0 nM 4.82 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
MRC5 IC50 = 21112.13 nM 4.67 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301486 Unchecked 8
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
22096101 10.1126/science.1211936 Plasmodium yoelii 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
20485428 10.1038/nature09099 Plasmodium falciparum 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL2028040 Plasmodium falciparum 1
- 10.6019/CHEMBL2028040 MRC5 1
18579783 10.1073/pnas.0802982105 Unchecked 1

Data from ChEMBL 36 via Core Engine