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Compound Detail

CHEMBL4640730

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COc1cc(-c2cnc3c(N4C[C@@H](C)O[C@@H](C)C4)snc3c2)ccc1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4640730
Phase Preclinical
Structure Type MOL
InChI Key ZYOGKVBRLPBVEK-BETUJISGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
3.94
ALogP
7
HBA
1
HBD
76.6
PSA (Ų)
0.70
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 C21H24N4O3S
MW 412.52
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 6.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-G-associated kinase
CHEMBL4355
 IC50 6.88 6.88 132.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-G-associated kinase IC50 = 132.0 nM 6.88 Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 r... 31757682

Literature References

PubMed DOI Target Context # Activities
31757682 10.1016/j.bmc.2019.115188 Cyclin-G-associated kinase 1

Data from ChEMBL 36 via Core Engine