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Compound Detail

CHEMBL516582

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CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(NC(=O)COC)cc2)c(=O)n1CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL516582
Phase Preclinical
Structure Type MOL
InChI Key NIYMJRDDNSYXBD-SRDSUALGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
0.60
ALogP
9
HBA
2
HBD
122.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4O5S
MW 430.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.74

Activity Summary

IC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase PLK1
CHEMBL3024
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase PLK1 IC50 = 500.0 nM 6.3 Inhibition of PLK1 18762425

Literature References

PubMed DOI Target Context # Activities
18762425 10.1016/j.bmcl.2008.08.033 Serine/threonine-protein kinase PLK1 1

Data from ChEMBL 36 via Core Engine