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Compound Detail

CHEMBL5884403

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

Basic Information

ChEMBL ID CHEMBL5884403
Phase Preclinical
Structure Type MOL
InChI Key YBXHOYLKVMHPSM-QUWSVYMGSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
3.78
ALogP
5
HBA
1
HBD
69.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N4O2
MW 364.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.32

Activity Summary

EC50 9 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 EC50 8.74 8.74 1.8 4
Glycogen synthase kinase-3 beta
CHEMBL262
 EC50 7.1 7.1 80.0 4
Proto-oncogene Wnt-1
CHEMBL1255129
 EC50 6.01 6.01 983.0 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 = 1.8 nM 8.74 The screening assay for DYRK1A kinase activity: Each compound was dissolved in D... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.8 nM 8.74 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 = 1.8 nM 8.74 Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyt... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.8 nM 8.74 DYRK1A Kinase Activity Assay: Each compound was dissolved in DMSO as a 10 mM sto... -
Glycogen synthase kinase-3 beta EC50 = 80.0 nM 7.1 The screening assay for GSK3beta kinase activity: Each compound is dissolved in ... -
Glycogen synthase kinase-3 beta EC50 = 80.0 nM 7.1 Z-lyte Assay: GSK3B: This is a non-radioactive assay using fluorescence resonanc... -
Glycogen synthase kinase-3 beta EC50 = 80.0 nM 7.1 Kinase Assay: The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte ... -
Glycogen synthase kinase-3 beta EC50 = 80.0 nM 7.1 GSK3B Kinase Assay: The GSK3B kinase assay is run using the Ser/Thr 09 peptide Z... -
Proto-oncogene Wnt-1 EC50 = 983.0 nM 6.01 The screening assay for Wnt activity: SW480 colon carcinoma cells were transduce... -

Data from ChEMBL 36 via Core Engine