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Compound Detail

CHEMBL568943

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COc1cccc(COc2ccc3c(c2)C(C)=CC(C)(C)N3Cc2cccc(OC)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL568943
Phase Preclinical
Structure Type MOL
InChI Key ZKUVSEACMSOWSN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
6.48
ALogP
4
HBA
0
HBD
30.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31NO3
MW 429.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.49

Activity Summary

IC50 1 meas. best 4.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.2 4.2 63000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 63000.0 nM 4.2 Antitrypanosomal activity against bloodstream Trypanosoma brucei rhodesiense STI... 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