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Compound Detail

CHEMBL5882666

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Cn1ncc(-c2ccc3cnc(NC(=O)C4CC5(C4)CN(C(=O)OC(C)(C)C)C5)cc3c2)c1CN1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5882666
Phase Preclinical
Structure Type MOL
InChI Key ALHLVVCUZKEPBB-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

544.7
MW (Da)
5.21
ALogP
7
HBA
1
HBD
92.6
PSA (Ų)
0.47
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H40N6O3
MW 544.70
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.00

Activity Summary

EC50 12 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 EC50 7.85 7.85 14.0 5
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 EC50 7.6 7.6 25.3 5
Proto-oncogene Wnt-1
CHEMBL1255129
 EC50 5.49 5.49 3209.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta EC50 = 14.0 nM 7.85 The screening for GSK3beta kinase activity: Each compound is dissolved in DMSO a... -
Glycogen synthase kinase-3 beta EC50 = 14.0 nM 7.85 The screening assay for GSK3beta kinase activity: Each compound is dissolved in ... -
Glycogen synthase kinase-3 beta EC50 = 14.0 nM 7.85 Z-lyte Assay: GSK3B: This is a non-radioactive assay using fluorescence resonanc... -
Glycogen synthase kinase-3 beta EC50 = 14.0 nM 7.85 Kinase Assay: The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte ... -
Glycogen synthase kinase-3 beta EC50 = 14.0 nM 7.85 GSK3B Kinase Assay: The GSK3B kinase assay is run using the Ser/Thr 09 peptide Z... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 25.3 nM 7.6 The screening assay for DYRK1A kinase activity : Each compound was dissolved in ... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 25.3 nM 7.6 The screening assay for DYRK1A kinase activity: Each compound was dissolved in D... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 25.3 nM 7.6 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 = 25.3 nM 7.6 Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyt... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 25.3 nM 7.6 DYRK1A Kinase Activity Assay: Each compound was dissolved in DMSO as a 10 mM sto... -
Proto-oncogene Wnt-1 EC50 = 3209.0 nM 5.49 The screening assay for Wnt activity: The screening assay for Wnt activity is de... -
Proto-oncogene Wnt-1 EC50 = 3209.0 nM 5.49 The screening assay for Wnt activity: SW480 colon carcinoma cells were transduce... -

Data from ChEMBL 36 via Core Engine