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Compound Detail

CHEMBL2179000

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NCCCCCNCc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179000
Phase Preclinical
Structure Type MOL
InChI Key RHHNWJCCBPASBZ-UHFFFAOYSA-N
Parent Compound CHEMBL2221053
Active Moiety CHEMBL2221053
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
4.40
ALogP
5
HBA
2
HBD
81.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27F3N2O5
MW 528.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.37

Activity Summary

IC50 5 meas. best 7.16
Ki 3 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 7.16 7.16 70.0 1
Leishmania donovani
CHEMBL367
 IC50 5.61 5.525 2440.0 2
Trypanothione reductase
CHEMBL1837
 Ki 5.47 5.45 3400.0 3
L6
CHEMBL614793
 IC50 5.3 5.3 5040.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.76 4.76 17430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 70.0 nM 7.16 Antitrypanosomal activity against trypomastigote form of Trypanosoma brucei rhod... 23153330
Leishmania donovani IC50 = 2440.0 nM 5.61 Antitrypanosomal activity against axenic amastigote form of Leishmania donovani ... 23153330
Trypanothione reductase Ki = 3400.0 nM 5.47 Mixed type inhibition of Trypanosoma brucei TR using varying levels of trypanoth... 23153330
Trypanothione reductase Ki = 3400.0 nM 5.47 Noncompetitive inhibition of Trypanosoma brucei TR using varying levels of trypa... 23153330
Leishmania donovani IC50 = 3620.0 nM 5.44 Antitrypanosomal activity against promastigote form of Leishmania donovani MHOM/... 23153330
Trypanothione reductase Ki = 3900.0 nM 5.41 Mixed type inhibition of Trypanosoma brucei TR using varying levels of trypanoth... 23153330
L6 IC50 = 5040.0 nM 5.3 Cytotoxicity against rat L6 cells assessed as growth inhibition after 72 hrs by ... 23153330
Trypanosoma cruzi IC50 = 17430.0 nM 4.76 Antitrypanosomal activity against intracellular amastigote form of Trypanosoma c... 23153330

Literature References

PubMed DOI Target Context # Activities
23153330 10.1021/jm301112z Leishmania donovani 6
23153330 10.1021/jm301112z Trypanothione reductase 5
23153330 10.1021/jm301112z Unchecked 4
23153330 10.1021/jm301112z Trypanosoma cruzi 2
23153330 10.1021/jm301112z Trypanosoma brucei rhodesiense 2
23153330 10.1021/jm301112z L6 1

Data from ChEMBL 36 via Core Engine