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Compound Detail

CHEMBL5791577

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O=C(Nc1cc2cc(-c3cncs3)ccc2cn1)[C@H]1CC[C@H](CN2CC(F)C2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5791577
Phase Preclinical
Structure Type MOL
InChI Key TYHAPMXTAISPOI-WKILWMFISA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

424.6
MW (Da)
4.76
ALogP
5
HBA
1
HBD
58.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25FN4OS
MW 424.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.18

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 7.17 7.17 67.0 5
Proto-oncogene Wnt-1
CHEMBL1255129
 EC50 6.15 6.15 703.0 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 = 67.0 nM 7.17 The screening for GSK3beta kinase activity: Each compound is dissolved in DMSO a... -
Glycogen synthase kinase-3 beta EC50 = 67.0 nM 7.17 The screening assay for GSK3beta kinase activity: Each compound is dissolved in ... -
Glycogen synthase kinase-3 beta EC50 = 67.0 nM 7.17 Z-lyte Assay: GSK3B: This is a non-radioactive assay using fluorescence resonanc... -
Glycogen synthase kinase-3 beta EC50 = 67.0 nM 7.17 Kinase Assay: The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte ... -
Glycogen synthase kinase-3 beta EC50 = 67.0 nM 7.17 GSK3B Kinase Assay: The GSK3B kinase assay is run using the Ser/Thr 09 peptide Z... -
Proto-oncogene Wnt-1 EC50 = 703.0 nM 6.15 The screening assay for Wnt activity: The screening assay for Wnt activity is de... -
Proto-oncogene Wnt-1 EC50 = 703.0 nM 6.15 The screening assay for Wnt activity: SW480 colon carcinoma cells were transduce... -

Data from ChEMBL 36 via Core Engine