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Compound Detail

CHEMBL4095630

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CCCNc1cc2c3c(ccc4c3c1C(=O)N(CCCN(C)C)C4=O)C(=O)N(CCCN(C)C)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4095630
Phase Preclinical
Structure Type MOL
InChI Key DIMBPGAGZABGGE-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

493.6
MW (Da)
2.76
ALogP
7
HBA
1
HBD
93.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35N5O4
MW 493.61
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.61

Activity Summary

IC50 11 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 IC50 8.05 8.05 9.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 8.05 8.05 9.0 1
Leishmania major
CHEMBL612879
 IC50 7.47 7.155 34.0 4
Plasmodium falciparum
CHEMBL364
 IC50 7.04 7.04 91.0 1
MRC5
CHEMBL614181
 IC50 6.44 6.44 360.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 9.0 nM 8.05 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... 29323491
Trypanosoma brucei IC50 = 9.0 nM 8.05 Trypanocidal activity against Trypanosoma brucei Lister 427, antigenic type MiTa... 30503943
Trypanosoma brucei IC50 = 9.0 nM 8.05 Antitrypanosomal activity against bloodstream-stage Trypanosoma brucei measured ... 38924701
Leishmania major IC50 = 34.0 nM 7.47 Antileishmanial activity against Leishmania major MHOM/IL/80/Friedlin promastigo... 29323491
Leishmania major IC50 = 34.0 nM 7.47 Leishmaniacidal activity against Leishmania major MHOM/IL/80/Friedlin promastigo... 30503943
Leishmania major IC50 = 34.0 nM 7.47 Antileishmanial activity against Leishmania major promastigotes MHOM/IL/80/Fried... 38924701
Plasmodium falciparum IC50 = 91.0 nM 7.04 Antimalarial activity against erythrocyte stage of Plasmodium falciparum 3D7 pre... 29323491
MRC5 IC50 = 360.0 nM 6.44 Cytotoxicity against human MRC5 cells assessed as cell growth inhibition after 7... 29323491
MRC5 IC50 = 360.0 nM 6.44 Cytotoxicity against human MRC5 cells assessed as reduction in cell viability af... 30503943
MRC5 IC50 = 360.0 nM 6.44 Cytotoxicity against human MRC5 cells incubated for 72 hrs by alamar blue staini... 38924701
Leishmania major IC50 = 610.0 nM 6.21 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
29323491 10.1021/acs.jmedchem.7b01672 Danio rerio 3
38924701 10.1021/acs.jmedchem.4c00135 quadruplex DNA 2
38924701 10.1021/acs.jmedchem.4c00135 ADMET 2
30503943 10.1016/j.ejmech.2018.11.043 Leishmania major 2
30503943 10.1016/j.ejmech.2018.11.043 Unchecked 2
30503943 10.1016/j.ejmech.2018.11.043 THP-1 1
38924701 10.1021/acs.jmedchem.4c00135 Leishmania major 1
38924701 10.1021/acs.jmedchem.4c00135 Trypanosoma brucei 1
38924701 10.1021/acs.jmedchem.4c00135 MRC5 1
30503943 10.1016/j.ejmech.2018.11.043 Trypanosoma brucei 1
30503943 10.1016/j.ejmech.2018.11.043 MRC5 1
29323491 10.1021/acs.jmedchem.7b01672 Leishmania major 1
29323491 10.1021/acs.jmedchem.7b01672 Trypanosoma brucei 1
29323491 10.1021/acs.jmedchem.7b01672 ADMET 1
29323491 10.1021/acs.jmedchem.7b01672 MRC5 1
29323491 10.1021/acs.jmedchem.7b01672 Plasmodium falciparum 1
29323491 10.1021/acs.jmedchem.7b01672 Trypanosoma brucei brucei 1

Data from ChEMBL 36 via Core Engine