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Compound Detail

CHEMBL1276575

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CC(C)(C)C1=CS/C(=C(\C#N)c2ccnc(NCCCCN3C(=O)CCC3=O)n2)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1276575
Phase Preclinical
Structure Type MOL
InChI Key XJQYBBZHVTUTET-XMHGGMMESA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
3.23
ALogP
8
HBA
2
HBD
111.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
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 -1.18

Activity Summary

EC50 1 meas. best 6.15
IC50 1 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.78 6.78 168.0 1
Trypanosoma brucei
CHEMBL612849
 EC50 6.15 6.15 705.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 168.0 nM 6.78 Inhibition of Trypanosoma brucei recombinant MBP-fused GSK-3 short isoform expre... 18644955
Trypanosoma brucei EC50 = 705.0 nM 6.15 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