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Compound Detail

CHEMBL4743240

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O=C(Nc1cccnc1)c1n[nH]c2ccc(-c3cncc(CN4CC5CC(C4)O5)c3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4743240
Phase Preclinical
Structure Type MOL
InChI Key SZBCOWYOKDHMCB-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
3.25
ALogP
6
HBA
2
HBD
96.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N6O2
MW 426.48
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.29

Activity Summary

EC50 7 meas. best 9.0
IC50 2 meas. best 7.17

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 2
Dual specificity protein kinase CLK2
CHEMBL4225
 EC50 9.0 9.0 1.0 1
Dual specificity protein kinase CLK3
CHEMBL4226
 EC50 7.36 7.36 44.0 1
Proto-oncogene Wnt-1
CHEMBL1255129
 IC50 7.17 7.17 67.0 1
Unchecked
CHEMBL612545
 EC50 7.17 6.2467 67.0 3
Unchecked
CHEMBL612545
 IC50 6.88 6.88 132.0 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 = 1.0 nM 9.0 Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as su... -
Dual specificity protein kinase CLK2 EC50 = 1.0 nM 9.0 Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as subst... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.0 nM 9.0 DYRK1A activity assay: SH-SY5Y cells are cultured in DMEM/F-12 medium supplement... -
Dual specificity protein kinase CLK3 EC50 = 44.0 nM 7.36 Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs... -
Unchecked EC50 = 67.0 nM 7.17 Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera... -
Proto-oncogene Wnt-1 IC50 = 67.0 nM 7.17 Wnt activity assay: Reporter cell lines were generated by stably transducing cel... -
Unchecked IC50 = 132.0 nM 6.88 Inhibition of fibrosis: Each compound was dissolved in DMSO as a 10 mM stock and... -
Unchecked EC50 = 900.0 nM 6.05 Induction of chondrogenesis in human MSC assessed as incubated for 6 days by rho... -
Unchecked EC50 = 2997.0 nM 5.52 Inhibition of IL1-beta induced MMP3 expression levels in human chondrocytes asse... -

Data from ChEMBL 36 via Core Engine