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Compound Detail

CHEMBL4536012

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CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4536012
Phase Preclinical
Structure Type MOL
InChI Key XBFRRCZSSOFGAI-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
4.19
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.72
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 C20H19FN4O
MW 350.40
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.64

Activity Summary

IC50 6 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 7.8 7.8 16.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 7.46 6.91 35.0 3
Glycogen synthase kinase-3 alpha
CHEMBL2850
 IC50 6.52 6.52 301.0 1
Blood
CHEMBL613416
 IC50 6.5 6.5 317.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 850.0 ng/ml Mus musculus
CL 95.0 ng/ml Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 16.0 nM 7.8 Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr... 31096153
Glycogen synthase kinase-3 beta IC50 = 35.0 nM 7.46 Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPS... 31096153
Glycogen synthase kinase-3 beta IC50 = 108.4 nM 6.96 Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPS... 31096153
Glycogen synthase kinase-3 alpha IC50 = 301.0 nM 6.52 Inhibition of human recombinant full length GSK3alpha using YRRAAVPPSPSLSRHSSPHQ... 31096153
Blood IC50 = 317.0 nM 6.5 Inhibition of LPS-induced TNFalpha production in human whole blood preincubated ... 31096153
Glycogen synthase kinase-3 beta IC50 = 492.1 nM 6.31 Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPS... 31096153

Literature References

PubMed DOI Target Context # Activities
31096153 10.1016/j.ejmech.2019.04.035 ADMET 10
31096153 10.1016/j.ejmech.2019.04.035 Glycogen synthase kinase-3 beta 4
31096153 10.1016/j.ejmech.2019.04.035 Unchecked 3
31096153 10.1016/j.ejmech.2019.04.035 Mitogen-activated protein kinase 14 2
31096153 10.1016/j.ejmech.2019.04.035 Tyrosine-protein kinase ABL1 1
31096153 10.1016/j.ejmech.2019.04.035 Serine/threonine-protein kinase Chk2 1
31096153 10.1016/j.ejmech.2019.04.035 Serine/threonine-protein kinase Chk1 1
31096153 10.1016/j.ejmech.2019.04.035 Cyclin-dependent kinase 2 1
31096153 10.1016/j.ejmech.2019.04.035 Cyclin-dependent kinase 1 1
31096153 10.1016/j.ejmech.2019.04.035 Calcium/calmodulin-dependent protein kinase type II subunit alpha 1
31096153 10.1016/j.ejmech.2019.04.035 Aurora kinase A 1
31096153 10.1016/j.ejmech.2019.04.035 RAC-alpha serine/threonine-protein kinase 1
31096153 10.1016/j.ejmech.2019.04.035 Glycogen synthase kinase-3 alpha 1
31096153 10.1016/j.ejmech.2019.04.035 No relevant target 1
31096153 10.1016/j.ejmech.2019.04.035 Voltage-gated inwardly rectifying potassium channel KCNH2 1
31096153 10.1016/j.ejmech.2019.04.035 Cytochrome P450 3A4 1
31096153 10.1016/j.ejmech.2019.04.035 Cytochrome P450 2D6 1
31096153 10.1016/j.ejmech.2019.04.035 Cytochrome P450 2C19 1
31096153 10.1016/j.ejmech.2019.04.035 Cytochrome P450 2C9 1
31096153 10.1016/j.ejmech.2019.04.035 Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine