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Compound Detail

CHEMBL5796895

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O=C(Nc1cc2cc(-c3cncs3)ccc2cn1)C1CCN(C2COC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5796895
Phase Preclinical
Structure Type MOL
InChI Key SAGOFDSXIJZRDZ-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
3.41
ALogP
6
HBA
1
HBD
67.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4O2S
MW 394.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.97

Activity Summary

EC50 12 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 EC50 9.0 9.0 1.0 5
Glycogen synthase kinase-3 beta
CHEMBL262
 EC50 7.21 7.21 62.0 5
Proto-oncogene Wnt-1
CHEMBL1255129
 EC50 5.89 5.89 1291.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.0 nM 9.0 The screening assay for DYRK1A kinase activity : Each compound was dissolved in ... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.0 nM 9.0 The screening assay for DYRK1A kinase activity: Each compound was dissolved in D... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.0 nM 9.0 Z-lyte Assay : The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-ly... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.0 nM 9.0 Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyt... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.0 nM 9.0 DYRK1A Kinase Activity Assay: Each compound was dissolved in DMSO as a 10 mM sto... -
Glycogen synthase kinase-3 beta EC50 = 62.0 nM 7.21 The screening for GSK3beta kinase activity: Each compound is dissolved in DMSO a... -
Glycogen synthase kinase-3 beta EC50 = 62.0 nM 7.21 The screening assay for GSK3beta kinase activity: Each compound is dissolved in ... -
Glycogen synthase kinase-3 beta EC50 = 62.0 nM 7.21 Z-lyte Assay: GSK3B: This is a non-radioactive assay using fluorescence resonanc... -
Glycogen synthase kinase-3 beta EC50 = 62.0 nM 7.21 Kinase Assay: The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte ... -
Glycogen synthase kinase-3 beta EC50 = 62.0 nM 7.21 GSK3B Kinase Assay: The GSK3B kinase assay is run using the Ser/Thr 09 peptide Z... -
Proto-oncogene Wnt-1 EC50 = 1291.0 nM 5.89 The screening assay for Wnt activity: The screening assay for Wnt activity is de... -
Proto-oncogene Wnt-1 EC50 = 1291.0 nM 5.89 The screening assay for Wnt activity: SW480 colon carcinoma cells were transduce... -

Data from ChEMBL 36 via Core Engine