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Compound Detail

CHEMBL5795403

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Cc1nnc(-c2ccc3cnc(NC(=O)[C@H]4CC[C@H](CO)CC4)cc3c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5795403
Phase Preclinical
Structure Type MOL
InChI Key YGRNYGSOQUOTMN-HDJSIYSDSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
3.80
ALogP
6
HBA
2
HBD
88.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4O2S
MW 382.49
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.25

Activity Summary

EC50 12 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 EC50 8.85 8.85 1.4 5
Glycogen synthase kinase-3 beta
CHEMBL262
 EC50 8.1 8.1 8.0 5
Proto-oncogene Wnt-1
CHEMBL1255129
 EC50 5.98 5.98 1038.0 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 = 1.4 nM 8.85 The screening assay for DYRK1A kinase activity : Each compound was dissolved in ... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.4 nM 8.85 The screening assay for DYRK1A kinase activity: Each compound was dissolved in D... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.4 nM 8.85 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 = 1.4 nM 8.85 Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyt... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.4 nM 8.85 DYRK1A Kinase Activity Assay: Each compound was dissolved in DMSO as a 10 mM sto... -
Glycogen synthase kinase-3 beta EC50 = 8.0 nM 8.1 The screening for GSK3beta kinase activity: Each compound is dissolved in DMSO a... -
Glycogen synthase kinase-3 beta EC50 = 8.0 nM 8.1 The screening assay for GSK3beta kinase activity: Each compound is dissolved in ... -
Glycogen synthase kinase-3 beta EC50 = 8.0 nM 8.1 Z-lyte Assay: GSK3B: This is a non-radioactive assay using fluorescence resonanc... -
Glycogen synthase kinase-3 beta EC50 = 8.0 nM 8.1 Kinase Assay: The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte ... -
Glycogen synthase kinase-3 beta EC50 = 8.0 nM 8.1 GSK3B Kinase Assay: The GSK3B kinase assay is run using the Ser/Thr 09 peptide Z... -
Proto-oncogene Wnt-1 EC50 = 1038.0 nM 5.98 The screening assay for Wnt activity: The screening assay for Wnt activity is de... -
Proto-oncogene Wnt-1 EC50 = 1038.0 nM 5.98 The screening assay for Wnt activity: SW480 colon carcinoma cells were transduce... -

Data from ChEMBL 36 via Core Engine