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Compound Detail

CHEMBL4800084

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COc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4800084
Phase Preclinical
Structure Type MOL
InChI Key YDPWZFPXWFTXNT-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
4.27
ALogP
6
HBA
2
HBD
96.0
PSA (Ų)
0.46
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 C25H26N6O2
MW 442.52
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.86

Activity Summary

EC50 5 meas. best 9.0
IC50 3 meas. best 9.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 9.09 9.09 0.8 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 EC50 9.0 9.0 1.0 1
Dual specificity protein kinase CLK2
CHEMBL4225
 EC50 9.0 9.0 1.0 1
Unchecked
CHEMBL612545
 EC50 7.82 7.17 15.0 2
Dual specificity protein kinase CLK3
CHEMBL4226
 EC50 7.5 7.5 32.0 1
Proto-oncogene Wnt-1
CHEMBL1255129
 IC50 7.35 7.295 45.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK2 IC50 = 0.822 nM 9.09 Inhibition of CLK2 (unknown origin) 35863237
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... -
Unchecked EC50 = 15.0 nM 7.82 Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera... -
Dual specificity protein kinase CLK3 EC50 = 32.0 nM 7.5 Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs... -
Proto-oncogene Wnt-1 IC50 = 45.0 nM 7.35 Wnt activity assay: Reporter cell lines were generated by stably transducing cel... -
Proto-oncogene Wnt-1 IC50 = 57.0 nM 7.24 Wnt activity assay: Reporter cell lines were generated by stably transducing cel... -
Unchecked EC50 = 300.0 nM 6.52 Induction of chondrogenesis in human MSC assessed as incubated for 6 days by rho... -

Literature References

PubMed DOI Target Context # Activities
35863237 10.1016/j.bmc.2022.116921 Dual specificity protein kinase CLK2 1

Data from ChEMBL 36 via Core Engine