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Compound Detail

CHEMBL5712043

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Cl.Cn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5712043
Phase Preclinical
Structure Type MOL
InChI Key QBLGBXYDINNUFE-UHFFFAOYSA-N
Parent Compound CHEMBL1738877
Active Moiety CHEMBL1738877
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

466.5
MW (Da)
4.44
ALogP
6
HBA
2
HBD
84.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22ClF3N6O
MW 502.93
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.94

Activity Summary

IC50 2 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-adrenergic receptor kinase 1
CHEMBL3711550
 IC50 7.46 7.46 35.0 1
G protein-coupled receptor kinase 3
CHEMBL1075166
 IC50 6.54 6.54 290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-adrenergic receptor kinase 1 IC50 = 35.0 nM 7.46 Inhibition of C-terminal hexahistidine tagged bovine GRK2-S670A mutant in the pr... 26013542
G protein-coupled receptor kinase 3 IC50 = 290.0 nM 6.54 Inhibition of human GRK3 in the presence of ATP 26013542

Literature References

PubMed DOI Target Context # Activities
26013542 10.1124/mol.115.098293 Mu-type opioid receptor 29
26013542 10.1124/mol.115.098293 Unchecked 3
26013542 10.1124/mol.115.098293 cAMP-dependent protein kinase (PKA) 2
26013542 10.1124/mol.115.098293 Beta-adrenergic receptor kinase 1 2
26013542 10.1124/mol.115.098293 Serine/threonine-protein kinase N2 2
26013542 10.1124/mol.115.098293 Ribosomal protein S6 kinase alpha-5 2
26013542 10.1124/mol.115.098293 Serine/threonine-protein kinase Sgk1 2
26013542 10.1124/mol.115.098293 Mitogen-activated protein kinase 1 1
26013542 10.1124/mol.115.098293 Mitogen-activated protein kinase kinase kinase 11 1
26013542 10.1124/mol.115.098293 Glycogen synthase kinase-3 beta 1
26013542 10.1124/mol.115.098293 Beta-2 adrenergic receptor 1
26013542 10.1124/mol.115.098293 Tau-tubulin kinase 1 1
26013542 10.1124/mol.115.098293 Mitogen-activated protein kinase 3 1
26013542 10.1124/mol.115.098293 RAC-alpha serine/threonine-protein kinase 1
26013542 10.1124/mol.115.098293 Ribosomal protein S6 kinase beta-1 1
26013542 10.1124/mol.115.098293 Serine/threonine-protein kinase Chk2 1
26013542 10.1124/mol.115.098293 Tyrosine-protein kinase BTK 1
26013542 10.1124/mol.115.098293 Calcium/calmodulin-dependent protein kinase kinase 2 1
26013542 10.1124/mol.115.098293 Serine/threonine-protein kinase D1 1
26013542 10.1124/mol.115.098293 Rho-associated protein kinase 2 1

Data from ChEMBL 36 via Core Engine