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Compound Detail

CHEMBL4741005

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COc1ccc(-c2c(C(=O)Nc3nc4c(s3)C(=O)CCC4)sc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4741005
Phase Preclinical
Structure Type MOL
InChI Key CKUXEUYAJKERQJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
5.80
ALogP
6
HBA
1
HBD
68.3
PSA (Ų)
0.44
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 C23H18N2O3S2
MW 434.54
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.40

Activity Summary

IC50 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.14 5.14 7230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 7230.0 nM 5.14 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