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Compound Detail

CHEMBL570817

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CC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL570817
Phase Preclinical
Structure Type MOL
InChI Key WGDOMFRIBQWJFG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

377.5
MW (Da)
6.11
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.48
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 C25H31NO2
MW 377.53
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.36

Activity Summary

IC50 2 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.17 6.17 670.0 1
L6
CHEMBL614793
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 670.0 nM 6.17 Antitrypanosomal activity against bloodstream Trypanosoma brucei rhodesiense STI... 20047276
L6 IC50 = 9000.0 nM 5.05 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 1
20047276 10.1021/jm900723w L6 1
20047276 10.1021/jm900723w Unchecked 1

Data from ChEMBL 36 via Core Engine