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

CHEMBL4800683

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
COc1ccc2nc3cc(Cl)ccc3c(N3CCN(CCO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)CC3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4800683
Phase Preclinical
Structure Type MOL
InChI Key LLXDNYKJQWTAHH-KQGQKGFZSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

638.2
MW (Da)
6.40
ALogP
9
HBA
0
HBD
74.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H44ClN3O6
MW 638.20
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness 1.04

Activity Summary

IC50 5 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.57 6.47 266.8 2
Leishmania major
CHEMBL612879
 IC50 5.32 5.32 4800.0 1
Leishmania donovani
CHEMBL367
 IC50 4.49 4.38 32070.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 266.8 nM 6.57 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54... 32987134
Plasmodium falciparum IC50 = 429.9 nM 6.37 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... 32987134
Leishmania major IC50 = 4800.0 nM 5.32 Antileishmanial activity against Leishmania major IR-173 promastigotes assessed ... 32987134
Leishmania donovani IC50 = 32070.0 nM 4.49 Antileishmanial activity against Leishmania donovani 9515 promastigotes assessed... 32987134
Leishmania donovani IC50 = 54100.0 nM 4.27 Antileishmanial activity against Leishmania donovani 1S promastigotes assessed a... 32987134

Literature References

PubMed DOI Target Context # Activities
32987134 10.1016/j.bmcl.2020.127581 Unchecked 3
32987134 10.1016/j.bmcl.2020.127581 Plasmodium falciparum 2
32987134 10.1016/j.bmcl.2020.127581 Leishmania donovani 2
32987134 10.1016/j.bmcl.2020.127581 CHO 1
32987134 10.1016/j.bmcl.2020.127581 Leishmania major 1

Data from ChEMBL 36 via Core Engine