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Compound Detail

CHEMBL566743

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CC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL566743
Phase Preclinical
Structure Type MOL
InChI Key WIMKOSVZNILRBA-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
4.81
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23NO2
MW 321.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.17

Activity Summary

IC50 5 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 7.92 7.885 12.0 2
Trypanosoma brucei
CHEMBL612849
 IC50 7.24 7.24 58.0 1
L6
CHEMBL614793
 IC50 4.75 4.685 18000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 12.0 nM 7.92 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei rhodesi... 21112788
Trypanosoma brucei rhodesiense IC50 = 14.0 nM 7.85 Antitrypanosomal activity against bloodstream Trypanosoma brucei rhodesiense STI... 20047276
Trypanosoma brucei IC50 = 58.0 nM 7.24 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei s427 af... 21112788
L6 IC50 = 18000.0 nM 4.75 Cytotoxicity against rat L6 cells after 70 hrs by alamar blue assay 21112788
L6 IC50 = 24000.0 nM 4.62 Cytotoxicity against rat L6 cells after 70 hrs by alamar blue assay 20047276

Literature References

PubMed DOI Target Context # Activities
20047276 10.1021/jm900723w Trypanosoma brucei rhodesiense 3
21112788 10.1016/j.bmc.2010.11.003 Trypanosoma brucei rhodesiense 3
20047276 10.1021/jm900723w L6 1
20047276 10.1021/jm900723w Unchecked 1
20047276 10.1021/jm900723w Mus musculus 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