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Compound Detail

CHEMBL4777070

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O=C(Nc1cc2cc(-c3cncc(NCC4(F)CNC4)n3)ccc2cn1)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777070
Phase Preclinical
Structure Type MOL
InChI Key OFHCIXXSOGVQOS-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
2.76
ALogP
6
HBA
3
HBD
91.8
PSA (Ų)
0.60
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 C21H21FN6O
MW 392.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.05

Activity Summary

EC50 7 meas. best 9.0

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 8.7 8.7 2.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 EC50 8.52 8.52 3.0 1
Dual specificity protein kinase CLK3
CHEMBL4226
 EC50 7.75 7.75 18.0 1
Unchecked
CHEMBL612545
 EC50 6.93 6.49 118.6 2

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 tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.0 nM 9.0 Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyt... -
Dual specificity protein kinase CLK2 EC50 = 2.0 nM 8.7 Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as subst... -
Glycogen synthase kinase-3 beta EC50 = 3.0 nM 8.52 Kinase Assay : The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte... -
Dual specificity protein kinase CLK3 EC50 = 18.0 nM 7.75 Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs... -
Unchecked EC50 = 118.6 nM 6.93 Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera... -
Unchecked EC50 = 897.4 nM 6.05 Inhibition of IL1-beta induced MMP3 expression levels in human chondrocytes asse... -

Data from ChEMBL 36 via Core Engine