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Compound Detail

CHEMBL431961

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CCOC(CNC(=N)Nc1ccc(Nc2ccc(NC(=N)NCC(OCC)OCC)cc2)cc1)OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL431961
Phase Preclinical
Structure Type MOL
InChI Key HRCMIBKRNNASGV-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

515.7
MW (Da)
4.10
ALogP
7
HBA
7
HBD
144.8
PSA (Ų)
0.10
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 C26H41N7O4
MW 515.66
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -0.32

Activity Summary

IC50 4 meas. best 6.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.95 6.95 113.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.64 6.64 228.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 113.0 nM 6.95 Antiplasmodial activity against Plasmodium falciparum K1 in [3H]hypoxanthine inc... 18247550
Trypanosoma brucei rhodesiense IC50 = 228.0 nM 6.64 In vitro antitrypanosomal activity against Trypanosoma brucei rhodesiense 15084128
Trypanosoma brucei rhodesiense IC50 = 228.0 nM 6.64 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 18247550

Literature References

PubMed DOI Target Context # Activities
16759117 10.1021/jm060295c Trypanosoma brucei brucei 4
18247550 10.1021/jm7013088 Unchecked 3
15084128 10.1021/jm031024u L6 2
16759117 10.1021/jm060295c Trypanosoma brucei 2
15084128 10.1021/jm031024u Trypanosoma brucei rhodesiense 1
16759117 10.1021/jm060295c Nucleic Acid 1
16759117 10.1021/jm060295c Trypanosoma brucei rhodesiense 1
18247550 10.1021/jm7013088 Trypanosoma brucei rhodesiense 1
18247550 10.1021/jm7013088 Plasmodium falciparum 1
18247550 10.1021/jm7013088 L6 1
18247550 10.1021/jm7013088 Ferriprotoporphyrin IX 1

Data from ChEMBL 36 via Core Engine