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Compound Detail

CHEMBL1644666

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CC(=O)Oc1cc2c(cc1C)N(Cc1ccccc1)C(C)(C)C=C2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1644666
Phase Preclinical
Structure Type MOL
InChI Key FQEKUEFTCNHVBH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
5.12
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.58
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25NO2
MW 335.45
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.07

Activity Summary

IC50 1 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 IC50 7.51 7.51 31.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei IC50 = 31.0 nM 7.51 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei s427 af... 21112788

Literature References

PubMed DOI Target Context # Activities
21112788 10.1016/j.bmc.2010.11.003 Trypanosoma brucei rhodesiense 1
21112788 10.1016/j.bmc.2010.11.003 Trypanosoma brucei 1
21112788 10.1016/j.bmc.2010.11.003 L6 1

Data from ChEMBL 36 via Core Engine