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

CHEMBL31000

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
OCCNc1ccnc2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL31000
Phase Preclinical
Structure Type MOL
InChI Key RSYOSUMAMNFKSM-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

222.7
MW (Da)
2.29
ALogP
3
HBA
2
HBD
45.1
PSA (Ų)
0.84
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 C11H11ClN2O
MW 222.68
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -1.27

Activity Summary

IC50 13 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.7 5.885 200.0 8
Rhodesain
CHEMBL4188
 IC50 4.24 4.24 58000.0 1
Unchecked
CHEMBL612545
 IC50 4.24 4.24 58000.0 1
Cruzipain
CHEMBL3563
 IC50 4.21 4.21 62000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 200.0 nM 6.7 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 b... 21500839
Plasmodium falciparum IC50 = 550.0 nM 6.26 Antiplasmodial activity against erythrocytic stage of chloroquine-resistant Plas... 24900723
Plasmodium falciparum IC50 = 1000.0 nM 6.0 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... 21500839
Plasmodium falciparum IC50 = 1468.0 nM 5.83 Antimalarial activity against Plasmodium falciparum K1 assessed as inhibition of... 24900574
Plasmodium falciparum IC50 = 1720.0 nM 5.76 Antiplasmodial activity against drug resistant Plasmodium falciparum Dd2 ring st... 22858300
Plasmodium falciparum IC50 = 2200.0 nM 5.66 Antiplasmodial activity against Plasmodium falciparum 3D7 ring stage cells asses... 22858300
Plasmodium falciparum IC50 = 2600.0 nM 5.58 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 ... 21500839
Plasmodium falciparum IC50 = 5070.0 nM 5.29 In vitro antiplasmodial activity against Plasmodium falciparum D10 10649984
Unchecked IC50 = 58000.0 nM 4.24 Inhibition of recombinant Trypanosoma brucei rhodesain using Z-phe-Arg-amidometh... 28215783
Rhodesain IC50 = 58000.0 nM 4.24 Inhibition of Trypanosoma brucei rhodesiense rhodesain 30282318
Cruzipain IC50 = 62000.0 nM 4.21 Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-amidomethylc... 28215783
Cruzipain IC50 = 62000.0 nM 4.21 Inhibition of Trypanosoma cruzi Cruzain 30282318

Literature References

PubMed DOI Target Context # Activities
21500839 10.1021/jm200149e Plasmodium falciparum 4
22858300 10.1016/j.bmc.2012.06.038 Unchecked 3
10888320 10.1016/s0960-894x(00)00255-9 Mus musculus 3
20797807 10.1016/j.ejmech.2010.07.054 Major prion protein 3
22858300 10.1016/j.bmc.2012.06.038 Plasmodium falciparum 2
28215783 10.1016/j.bmc.2017.02.009 Cruzipain 2
24900723 10.1021/ml400164t Plasmodium falciparum 2
28215783 10.1016/j.bmc.2017.02.009 Unchecked 2
21500839 10.1021/jm200149e Unchecked 2
- 10.1016/S0960-894X(97)10074-9 NADH-cytochrome b5 reductase 2
- 10.1016/S0960-894X(97)10074-9 Canis familiaris 2
19188070 10.1016/j.bmc.2009.01.013 Mycobacterium tuberculosis 1
10649984 10.1021/jm990437l Plasmodium falciparum 1
22858300 10.1016/j.bmc.2012.06.038 Human immunodeficiency virus 1 1
22858300 10.1016/j.bmc.2012.06.038 HeLa 1
10649984 10.1021/jm990437l Histidine-rich protein PFHRP-II 1
24900574 10.1021/ml300362a Unchecked 1
24900574 10.1021/ml300362a L6 1
24900574 10.1021/ml300362a Mycobacterium tuberculosis 1
38039505 10.1021/acs.jmedchem.3c00877 Fermitin family homolog 2 1

Data from ChEMBL 36 via Core Engine