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

CHEMBL4079866

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
CN(C)CCCN1C(=O)c2ccc3c4c(c(NCc5cn([C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)nn5)cc(c24)C1=O)C(=O)N(CCCN(C)C)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4079866
Phase Preclinical
Structure Type MOL
InChI Key SAOFQZOBJYQSPH-MUURLCFXSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

694.8
MW (Da)
-0.89
ALogP
15
HBA
5
HBD
214.1
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H42N8O9
MW 694.75
Aromatic Rings 3
Heavy Atoms 50
NP-Likeness -0.23

Activity Summary

IC50 11 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 IC50 7.62 7.62 24.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 7.62 7.62 24.0 1
Leishmania major
CHEMBL612879
 IC50 6.61 6.31 244.0 4
MRC5
CHEMBL614181
 IC50 5.94 5.94 1150.0 3
Plasmodium falciparum
CHEMBL364
 IC50 5.87 5.87 1350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 24.0 nM 7.62 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... 29323491
Trypanosoma brucei IC50 = 24.0 nM 7.62 Trypanocidal activity against Trypanosoma brucei Lister 427, antigenic type MiTa... 30503943
Trypanosoma brucei IC50 = 24.0 nM 7.62 Antitrypanosomal activity against bloodstream-stage Trypanosoma brucei measured ... 38924701
Leishmania major IC50 = 244.0 nM 6.61 Antileishmanial activity against Leishmania major MHOM/IL/80/Friedlin promastigo... 29323491
Leishmania major IC50 = 244.0 nM 6.61 Leishmaniacidal activity against Leishmania major MHOM/IL/80/Friedlin promastigo... 30503943
Leishmania major IC50 = 244.0 nM 6.61 Antileishmanial activity against Leishmania major promastigotes MHOM/IL/80/Fried... 38924701
MRC5 IC50 = 1150.0 nM 5.94 Cytotoxicity against human MRC5 cells assessed as cell growth inhibition after 7... 29323491
MRC5 IC50 = 1150.0 nM 5.94 Cytotoxicity against human MRC5 cells assessed as reduction in cell viability af... 30503943
MRC5 IC50 = 1150.0 nM 5.94 Cytotoxicity against human MRC5 cells incubated for 72 hrs by alamar blue staini... 38924701
Plasmodium falciparum IC50 = 1350.0 nM 5.87 Antimalarial activity against erythrocyte stage of Plasmodium falciparum 3D7 pre... 29323491
Leishmania major IC50 = 3910.0 nM 5.41 Leishmaniacidal activity against Leishmania major MHOM/IL/80/Friedlin amastigote... 30503943

Literature References

PubMed DOI Target Context # Activities
29323491 10.1021/acs.jmedchem.7b01672 Unchecked 3
29323491 10.1021/acs.jmedchem.7b01672 Danio rerio 2
30503943 10.1016/j.ejmech.2018.11.043 Leishmania major 2
30503943 10.1016/j.ejmech.2018.11.043 Unchecked 2
38924701 10.1021/acs.jmedchem.4c00135 ADMET 2
38924701 10.1021/acs.jmedchem.4c00135 quadruplex DNA 2
29323491 10.1021/acs.jmedchem.7b01672 Plasmodium falciparum 1
29323491 10.1021/acs.jmedchem.7b01672 Leishmania major 1
29323491 10.1021/acs.jmedchem.7b01672 Trypanosoma brucei brucei 1
29323491 10.1021/acs.jmedchem.7b01672 MRC5 1
30503943 10.1016/j.ejmech.2018.11.043 THP-1 1
30503943 10.1016/j.ejmech.2018.11.043 MRC5 1
30503943 10.1016/j.ejmech.2018.11.043 Trypanosoma brucei 1
38924701 10.1021/acs.jmedchem.4c00135 MRC5 1
38924701 10.1021/acs.jmedchem.4c00135 Trypanosoma brucei 1
38924701 10.1021/acs.jmedchem.4c00135 Leishmania major 1

Data from ChEMBL 36 via Core Engine