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Compound Detail

CHEMBL4068055

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CN(C)CCCN1C(=O)c2ccc3c4c(c(NCc5cn(CCO[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 CHEMBL4068055
Phase Preclinical
Structure Type MOL
InChI Key UFJZZITYUDDJKB-MQLZHVMNSA-N
6
Targets
15
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

738.8
MW (Da)
-1.04
ALogP
16
HBA
5
HBD
223.4
PSA (Ų)
0.11
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H46N8O10
MW 738.80
Aromatic Rings 3
Heavy Atoms 53
NP-Likeness -0.16

Activity Summary

IC50 15 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 IC50 7.77 7.5467 17.0 3
Trypanosoma brucei brucei
CHEMBL612851
 IC50 7.77 7.77 17.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.56 6.56 275.0 1
HT-29
CHEMBL384
 IC50 6.34 6.34 460.0 1
Leishmania major
CHEMBL612879
 IC50 6.27 6.054 537.0 5
MRC5
CHEMBL614181
 IC50 6.15 6.1225 710.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 17.0 nM 7.77 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... 29323491
Trypanosoma brucei IC50 = 17.0 nM 7.77 Trypanocidal activity against Trypanosoma brucei Lister 427, antigenic type MiTa... 30503943
Trypanosoma brucei IC50 = 17.0 nM 7.77 Antitrypanosomal activity against bloodstream-stage Trypanosoma brucei measured ... 38924701
Trypanosoma brucei IC50 = 80.0 nM 7.1 Antitrypanosomal activity against Trypanosoma brucei incubated for 72 hrs by ala... 35168151
Plasmodium falciparum IC50 = 275.0 nM 6.56 Antimalarial activity against erythrocyte stage of Plasmodium falciparum 3D7 pre... 29323491
HT-29 IC50 = 460.0 nM 6.34 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... 35168151
Leishmania major IC50 = 537.0 nM 6.27 Antileishmanial activity against Leishmania major MHOM/IL/80/Friedlin promastigo... 29323491
Leishmania major IC50 = 537.0 nM 6.27 Leishmaniacidal activity against Leishmania major MHOM/IL/80/Friedlin promastigo... 30503943
Leishmania major IC50 = 537.0 nM 6.27 Antileishmanial activity against Leishmania major promastigotes MHOM/IL/80/Fried... 38924701
MRC5 IC50 = 710.0 nM 6.15 Cytotoxicity against human MRC5 cells assessed as cell growth inhibition after 7... 29323491
MRC5 IC50 = 710.0 nM 6.15 Cytotoxicity against human MRC5 cells assessed as reduction in cell viability af... 30503943
MRC5 IC50 = 710.0 nM 6.15 Cytotoxicity against human MRC5 cells incubated for 72 hrs by alamar blue staini... 38924701
Leishmania major IC50 = 790.0 nM 6.1 Antileishmanial activity against Leishmania major (MHOM/IL/80/Friedlin) promasti... 35168151
MRC5 IC50 = 920.0 nM 6.04 Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in... 35168151
Leishmania major IC50 = 4420.0 nM 5.36 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 7
35168151 10.1016/j.ejmech.2022.114183 ADMET 3
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
30503943 10.1016/j.ejmech.2018.11.043 Leishmania major 2
29323491 10.1021/acs.jmedchem.7b01672 Danio rerio 2
29323491 10.1021/acs.jmedchem.7b01672 ADMET 1
29323491 10.1021/acs.jmedchem.7b01672 Trypanosoma brucei 1
30503943 10.1016/j.ejmech.2018.11.043 THP-1 1
29323491 10.1021/acs.jmedchem.7b01672 Leishmania major 1
30503943 10.1016/j.ejmech.2018.11.043 MRC5 1
30503943 10.1016/j.ejmech.2018.11.043 Trypanosoma brucei 1
35168151 10.1016/j.ejmech.2022.114183 Trypanosoma brucei 1
35168151 10.1016/j.ejmech.2022.114183 Leishmania major 1
35168151 10.1016/j.ejmech.2022.114183 HT-29 1
35168151 10.1016/j.ejmech.2022.114183 MRC5 1
29323491 10.1021/acs.jmedchem.7b01672 MRC5 1
38924701 10.1021/acs.jmedchem.4c00135 MRC5 1
29323491 10.1021/acs.jmedchem.7b01672 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine