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Compound Detail

CHEMBL569418

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CC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1cccc(C#N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL569418
Phase Preclinical
Structure Type MOL
InChI Key VQCLIAMLGDKAJK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
4.69
ALogP
4
HBA
0
HBD
53.3
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 C22H22N2O2
MW 346.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.69

Activity Summary

IC50 2 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.75 6.75 180.0 1
L6
CHEMBL614793
 IC50 4.51 4.51 31000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 180.0 nM 6.75 Antitrypanosomal activity against bloodstream Trypanosoma brucei rhodesiense STI... 20047276
L6 IC50 = 31000.0 nM 4.51 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 2
20047276 10.1021/jm900723w L6 1
20047276 10.1021/jm900723w Unchecked 1
20047276 10.1021/jm900723w Mus musculus 1

Data from ChEMBL 36 via Core Engine