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Compound Detail

CHEMBL4799007

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COc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCC5)c4)cc23)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4799007
Phase Preclinical
Structure Type MOL
InChI Key PMSDXFRJIMIWMZ-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
3.88
ALogP
6
HBA
2
HBD
96.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N6O2
MW 428.50
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.90

Activity Summary

EC50 6 meas. best 8.7
IC50 2 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 EC50 8.7 8.7 2.0 2
Dual specificity protein kinase CLK2
CHEMBL4225
 EC50 8.7 8.7 2.0 1
Unchecked
CHEMBL612545
 EC50 7.52 7.41 30.0 2
Proto-oncogene Wnt-1
CHEMBL1255129
 IC50 7.3 7.3 50.0 1
Dual specificity protein kinase CLK3
CHEMBL4226
 EC50 6.96 6.96 109.0 1
Unchecked
CHEMBL612545
 IC50 6.64 6.64 231.0 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 = 2.0 nM 8.7 Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as su... -
Dual specificity protein kinase CLK2 EC50 = 2.0 nM 8.7 Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as subst... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 2.0 nM 8.7 DYRK1A activity assay: SH-SY5Y cells are cultured in DMEM/F-12 medium supplement... -
Unchecked EC50 = 30.0 nM 7.52 Induction of chondrogenesis in human MSC assessed as incubated for 6 days by rho... -
Unchecked EC50 = 50.0 nM 7.3 Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera... -
Proto-oncogene Wnt-1 IC50 = 50.0 nM 7.3 Wnt activity assay: Reporter cell lines were generated by stably transducing cel... -
Dual specificity protein kinase CLK3 EC50 = 109.0 nM 6.96 Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs... -
Unchecked IC50 = 231.0 nM 6.64 Inhibition of fibrosis: Each compound was dissolved in DMSO as a 10 mM stock and... -

Data from ChEMBL 36 via Core Engine