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Compound Detail

CHEMBL5939127

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COC(=O)[C@H]1CC[C@H](C(=O)Nc2cc3cc(-c4cnn(C)c4)ccc3cn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5939127
Phase Preclinical
Structure Type MOL
InChI Key QXGWFGOTMGPLKW-SHTZXODSSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
3.55
ALogP
6
HBA
1
HBD
86.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N4O3
MW 392.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.30

Activity Summary

EC50 9 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 EC50 8.77 8.77 1.7 4
Glycogen synthase kinase-3 beta
CHEMBL262
 EC50 7.4 7.4 40.0 4
Proto-oncogene Wnt-1
CHEMBL1255129
 EC50 5.47 5.47 3407.0 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 = 1.7 nM 8.77 The screening assay for DYRK1A kinase activity: Each compound was dissolved in D... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.7 nM 8.77 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 = 1.7 nM 8.77 Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyt... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.7 nM 8.77 DYRK1A Kinase Activity Assay: Each compound was dissolved in DMSO as a 10 mM sto... -
Glycogen synthase kinase-3 beta EC50 = 40.0 nM 7.4 The screening assay for GSK3beta kinase activity: Each compound is dissolved in ... -
Glycogen synthase kinase-3 beta EC50 = 40.0 nM 7.4 Z-lyte Assay: GSK3B: This is a non-radioactive assay using fluorescence resonanc... -
Glycogen synthase kinase-3 beta EC50 = 40.0 nM 7.4 Kinase Assay: The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte ... -
Glycogen synthase kinase-3 beta EC50 = 40.0 nM 7.4 GSK3B Kinase Assay: The GSK3B kinase assay is run using the Ser/Thr 09 peptide Z... -
Proto-oncogene Wnt-1 EC50 = 3407.0 nM 5.47 The screening assay for Wnt activity: SW480 colon carcinoma cells were transduce... -

Data from ChEMBL 36 via Core Engine