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Compound Detail

CHEMBL1276544

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CC(=O)N1CCC(C(=O)Nc2nccc(/C(C#N)=C3\NC(C(C)(C)C)=CS3)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1276544
Phase Preclinical
Structure Type MOL
InChI Key UJTDBLDNNMBODS-XDJHFCHBSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
3.09
ALogP
7
HBA
2
HBD
111.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N6O2S
MW 426.55
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -1.43

Activity Summary

EC50 1 meas. best 6.39
IC50 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.66 7.66 22.0 1
Trypanosoma brucei
CHEMBL612849
 EC50 6.39 6.39 410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 22.0 nM 7.66 Inhibition of Trypanosoma brucei recombinant MBP-fused GSK-3 short isoform expre... 18644955
Trypanosoma brucei EC50 = 410.0 nM 6.39 Antitrypanosomal activity against blood stream form of Trypanosoma brucei 427 as... 18644955

Literature References

PubMed DOI Target Context # Activities
18644955 10.1128/aac.00364-08 Unchecked 1
18644955 10.1128/aac.00364-08 Trypanosoma brucei 1

Data from ChEMBL 36 via Core Engine