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Compound Detail

CHEMBL363254

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Cn1cnc(CCNc2nccc(/C(C#N)=C3\Nc4ccccc4S3)n2)c1

Basic Information

ChEMBL ID CHEMBL363254
Phase Preclinical
Structure Type MOL
InChI Key BUTPZNYSYBGWGX-NBVRZTHBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

375.5
MW (Da)
3.27
ALogP
8
HBA
2
HBD
91.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N7S
MW 375.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 10
CHEMBL4092
IC50 7.19 7.19 65.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 10 IC50 = 65.0 nM 7.19 Inhibition of rat c-Jun N-terminal kinase 3 15999997

Literature References

PubMed DOI Target Context # Activities
15999997 10.1021/jm0310986 Mitogen-activated protein kinase 10 1
15999997 10.1021/jm0310986 Jurkat 1

Data from ChEMBL 36 via Core Engine