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Compound Detail

CHEMBL567147

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N#Cc1nc(Nc2ccc(F)cc2)nc(NC2CCCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL567147
Phase Preclinical
Structure Type MOL
InChI Key FSNSHNQYKPMOLI-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
2.98
ALogP
6
HBA
2
HBD
86.5
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15FN6
MW 298.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.59

Activity Summary

IC50 3 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cruzipain
CHEMBL3563
 IC50 7.52 7.21 30.0 2
Unchecked
CHEMBL612545
 IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cruzipain IC50 = 30.0 nM 7.52 Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluor... 19908842
Unchecked IC50 = 40.0 nM 7.4 Inhibition of recombinant Trypanosoma brucei rhodesain after 5 mins by spectrofl... 19908842
Cruzipain IC50 = 126.0 nM 6.9 Inhibition of Trypanosoma cruzi cruzain after 15 mins 19908842

Literature References

PubMed DOI Target Context # Activities
19908842 10.1021/jm901069a Cruzipain 2
19908842 10.1021/jm901069a Unchecked 2
19908842 10.1021/jm901069a Trypanosoma brucei brucei 1

Data from ChEMBL 36 via Core Engine