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Compound Detail

CHEMBL4790499

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CC(C)(C#N)c1ccc(Nc2ncnc3ccc(-c4cn[nH]c4)cc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4790499
Phase Preclinical
Structure Type MOL
InChI Key APLIBRRHDIPPPE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
4.56
ALogP
5
HBA
2
HBD
90.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N6
MW 354.42
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.26

Activity Summary

EC50 1 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.9 5.9 1258.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 1258.93 nM 5.9 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