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Compound Detail

CHEMBL40258

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c1ccc(CNCCCNCCCCCCCNCCCNCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40258
Phase Preclinical
Structure Type MOL
InChI Key HZKTVSPJAMOCGF-UHFFFAOYSA-N
8
Targets
23
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

424.7
MW (Da)
4.48
ALogP
4
HBA
4
HBD
48.1
PSA (Ų)
0.24
QED
0
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H44N4
MW 424.68
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.26

Activity Summary

IC50 23 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H157
CHEMBL614783
 IC50 6.3 6.3 500.0 1
NCH82
CHEMBL614191
 IC50 5.77 5.77 1700.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.52 5.52 3000.0 1
Nucleic Acid
CHEMBL345
 IC50 5.34 4.925 4600.0 2
HeLa
CHEMBL399
 IC50 5.3 5.3 5000.0 3
Calf thymus DNA
CHEMBL612514
 IC50 5.22 5.22 6000.0 1
Trypanosoma brucei
CHEMBL612849
 IC50 5.0 4.91 10000.0 12
Leishmania donovani
CHEMBL367
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H157 IC50 = 500.0 nM 6.3 In vitro activity against H157 non-small-cell lung tumor line (non-SCLC) culture... 11141084
NCH82 IC50 = 1700.0 nM 5.77 In vitro activity against H82 small-cell lung tumor line (SCLC) cultures. 11141084
Plasmodium falciparum IC50 = 3000.0 nM 5.52 Antiparasitic activity against Plasmodium falciparum 19534534
Nucleic Acid IC50 = 4600.0 nM 5.34 Ability to displace ethidium bromide from double stranded synthetic poly (dG-dC) 1875339
HeLa IC50 = 5000.0 nM 5.3 Compound was evaluated for its ability to inhibit proliferation of HeLa cells 11141084
HeLa IC50 = 5000.0 nM 5.3 Anti-proliferative activity against HeLa cells 11141084
HeLa IC50 = 5000.0 nM 5.3 Ability to inhibit 50% growth of HeLa cells 1875339
Calf thymus DNA IC50 = 6000.0 nM 5.22 Ability to displace ethidium bromide from calf thymus DNA 1875339
Trypanosoma brucei IC50 = 10000.0 nM 5.0 Trypanocidal activity against Trypanosoma brucei Lab 110 strain 28886510
Trypanosoma brucei IC50 = 10000.0 nM 5.0 Trypanocidal activity against Trypanosoma brucei K 243 strain 28886510
Trypanosoma brucei IC50 = 10000.0 nM 5.0 Trypanocidal activity against Trypanosoma brucei K 269 strain 28886510
Trypanosoma brucei IC50 = 10000.0 nM 5.0 Trypanocidal activity against Trypanosoma brucei K 243-As-10-3 strain 28886510
Trypanosoma brucei IC50 = 12300.0 nM 4.91 In vitro growth inhibitory activity against Trypanosoma brucei strain K269 11412992
Trypanosoma brucei IC50 = 12300.0 nM 4.91 In vitro growth Inhibitory activity against K269 Strain of Trypanosoma brucei. 11141084
Trypanosoma brucei IC50 = 13000.0 nM 4.89 In vitro growth inhibitory activity against Trypanosoma brucei strain K243 (As-1... 11412992
Trypanosoma brucei IC50 = 13000.0 nM 4.89 In vitro growth Inhibitory activity against K243 As-10-3 Strain of Trypanosoma b... 11141084
Trypanosoma brucei IC50 = 14500.0 nM 4.84 In vitro growth inhibitory activity against Trypanosoma brucei strain LAB110 11412992
Trypanosoma brucei IC50 = 14500.0 nM 4.84 In vitro growth Inhibitory activity against LAB 110 Strain of Trypanosoma brucei 11141084
Trypanosoma brucei IC50 = 15100.0 nM 4.82 In vitro growth inhibitory activity against Trypanosoma brucei strain K243 11412992
Trypanosoma brucei IC50 = 15100.0 nM 4.82 In vitro growth Inhibitory activity against K243 Strain of Trypanosoma brucei. 11141084

Literature References

PubMed DOI Target Context # Activities
11412992 10.1016/s0960-894x(01)00315-8 Trypanosoma brucei 4
11141084 10.1021/jm000084m Trypanosoma brucei 4
19223636 10.1128/aac.00267-08 Unchecked 4
28886510 10.1016/j.ejmech.2017.08.014 Leishmania donovani 4
28886510 10.1016/j.ejmech.2017.08.014 Trypanosoma brucei 4
11141084 10.1021/jm000084m NCI-H157 2
11141084 10.1021/jm000084m HeLa 2
1875339 10.1021/jm00112a016 Nucleic Acid 2
1875339 10.1021/jm00112a016 HeLa 2
11141084 10.1021/jm000084m NCH82 1
11141084 10.1021/jm000084m Mus musculus 1
11141084 10.1021/jm000084m Cricetinae gen. sp. 1
1875339 10.1021/jm00112a016 Calf thymus DNA 1
19534534 10.1021/jm900187v Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine