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

CHEMBL529348

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
O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2ccncc2)nc2ccc(Cl)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL529348
Phase Preclinical
Structure Type MOL
InChI Key HGNKPMCVRMVSIK-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

457.0
MW (Da)
5.34
ALogP
4
HBA
1
HBD
58.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25ClN4O
MW 456.98
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.63

Activity Summary

IC50 9 meas. best 7.12
EC50 1 meas. best 5.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.12 6.0175 76.0 4
Plasmodium falciparum
CHEMBL364
 EC50 5.99 5.99 1020.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.83 5.83 1480.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.46 5.46 3505.3 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.39 5.39 4029.3 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.34 5.34 4594.8 1
Leishmania infantum
CHEMBL612848
 IC50 4.79 4.79 16227.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 76.0 nM 7.12 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 390.0 nM 6.41 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 1020.0 nM 5.99 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum IC50 = 1480.0 nM 5.83 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Trypanosoma brucei rhodesiense IC50 = 3505.27 nM 5.46 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 3990.0 nM 5.4 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei brucei IC50 = 4029.29 nM 5.39 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Trypanosoma cruzi IC50 = 4594.79 nM 5.34 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Unchecked IC50 = 7300.0 nM 5.14 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Leishmania infantum IC50 = 16227.94 nM 4.79 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -

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/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 4
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
31284086 10.1016/j.ejmech.2019.06.062 Cruzipain 2
- 10.6019/CHEMBL2028040 Plasmodium falciparum 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
31284086 10.1016/j.ejmech.2019.06.062 Rhodesain 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL2094260 HepG2 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL2028040 MRC5 1

Data from ChEMBL 36 via Core Engine