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Compound Detail

CHEMBL5950809

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CO[C@H]1CC[C@@H](C(=O)Nc2cc3cc(-c4nnc(C)s4)ccc3cn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5950809
Phase Preclinical
Structure Type MOL
InChI Key SOHJPGAAYVRYMF-XFHMXUHZSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
4.21
ALogP
6
HBA
1
HBD
77.0
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 C20H22N4O2S
MW 382.49
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.33

Activity Summary

EC50 9 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 EC50 8.14 8.14 7.3 4
Glycogen synthase kinase-3 beta
CHEMBL262
 EC50 8.05 8.05 9.0 4
Proto-oncogene Wnt-1
CHEMBL1255129
 EC50 6.23 6.23 593.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 7.3 nM 8.14 The screening assay for DYRK1A kinase activity: Each compound was dissolved in D... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 7.3 nM 8.14 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 = 7.3 nM 8.14 Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyt... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 7.3 nM 8.14 DYRK1A Kinase Activity Assay: Each compound was dissolved in DMSO as a 10 mM sto... -
Glycogen synthase kinase-3 beta EC50 = 9.0 nM 8.05 The screening assay for GSK3beta kinase activity: Each compound is dissolved in ... -
Glycogen synthase kinase-3 beta EC50 = 9.0 nM 8.05 Z-lyte Assay: GSK3B: This is a non-radioactive assay using fluorescence resonanc... -
Glycogen synthase kinase-3 beta EC50 = 9.0 nM 8.05 Kinase Assay: The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte ... -
Glycogen synthase kinase-3 beta EC50 = 9.0 nM 8.05 GSK3B Kinase Assay: The GSK3B kinase assay is run using the Ser/Thr 09 peptide Z... -
Proto-oncogene Wnt-1 EC50 = 593.0 nM 6.23 The screening assay for Wnt activity: SW480 colon carcinoma cells were transduce... -

Data from ChEMBL 36 via Core Engine