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Compound Detail

CHEMBL4789055

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COc1ccc(-c2c(C(=O)Nc3nc4c(s3)C(=O)CC(C)(C)C4)sc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4789055
Phase Preclinical
Structure Type MOL
InChI Key IPTCOAPNEQQFAH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
6.44
ALogP
6
HBA
1
HBD
68.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N2O3S2
MW 462.60
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.54 5.54 2910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 2910.0 nM 5.54 Antitrypanosomal activity against Trypanosoma brucei brucei 427 assessed as para... 34095848

Literature References

PubMed DOI Target Context # Activities
34095848 10.1039/d0md00277a Trypanosoma brucei brucei 1
34095848 10.1039/d0md00277a HEK293 1
34095848 10.1039/d0md00277a Unchecked 1

Data from ChEMBL 36 via Core Engine