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Compound Detail

CHEMBL4761457

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Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(C4CCNCC4)ccc3ncc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4761457
Phase Preclinical
Structure Type MOL
InChI Key AXJCHUJCKCKYLB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
4.15
ALogP
6
HBA
1
HBD
75.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27N5O
MW 425.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.71

Activity Summary

EC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.6 5.6 2511.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 2511.89 nM 5.6 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 blood str... 33479690

Literature References

PubMed DOI Target Context # Activities
33479690 10.1039/d0md00103a Trypanosoma brucei brucei 1
33479690 10.1039/d0md00103a MRC5 1
33479690 10.1039/d0md00103a No relevant target 1

Data from ChEMBL 36 via Core Engine