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Compound Detail

CHEMBL514371

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

Basic Information

ChEMBL ID CHEMBL514371
Phase Preclinical
Structure Type MOL
InChI Key KCJLPAPNPPTIHO-XBJGNNPPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
0.10
ALogP
8
HBA
2
HBD
99.4
PSA (Ų)
0.46
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 C21H23N5O3S
MW 425.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.59

Activity Summary

IC50 1 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase PLK1
CHEMBL3024
 IC50 7.15 7.15 71.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase PLK1 IC50 = 71.0 nM 7.15 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