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Compound Detail

CHEMBL2029180

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CN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2029180
Phase Preclinical
Structure Type MOL
InChI Key QYEABIUEVUZRBN-LDMUAYPXSA-N
3
Targets
10
Activities
1
Assay Types
6
PK Parameters
8
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
4.22
ALogP
7
HBA
2
HBD
88.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27F3N6OS
MW 456.54
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.90

Activity Summary

IC50 10 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-tyrosine kinase 2-beta
CHEMBL5469
 IC50 7.54 7.23 29.0 6
Focal adhesion kinase 1
CHEMBL2695
 IC50 5.96 5.7833 1100.0 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.69 4.69 20300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2282.7 ng.hr.mL-1 Rattus norvegicus
CL 74.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 720.0 nM Rattus norvegicus
F 100.0 % Rattus norvegicus
Fu 0.36 - Rattus norvegicus
MRT 2.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-tyrosine kinase 2-beta IC50 = 29.0 nM 7.54 Inhibition of PYK2 by PYK2-LI-COR cellular assay 19428251
Protein-tyrosine kinase 2-beta IC50 = 43.0 nM 7.37 Inhibition of PYK2 assessed as reduction in peptide substrate phosphorylation by... 19428251
Protein-tyrosine kinase 2-beta IC50 = 67.0 nM 7.17 Inhibition of PYK2 assessed as reduction in peptide substrate phosphorylation by... 19428251
Protein-tyrosine kinase 2-beta IC50 = 67.0 nM 7.17 Inhibition of PYK2 assessed as reduction in peptide substrate phosphorylation by... 19428251
Protein-tyrosine kinase 2-beta IC50 = 76.0 nM 7.12 Inhibition of PYK2 by PYK2-LI-COR cellular assay 19428251
Protein-tyrosine kinase 2-beta IC50 = 98.0 nM 7.01 Inhibition of PYK2 by PYK2-LI-COR cellular assay 19428251
Focal adhesion kinase 1 IC50 = 1100.0 nM 5.96 Inhibition of purified activated FAK kinase domain (410-689) using ATP and Glu a... 19428251
Focal adhesion kinase 1 IC50 = 1800.0 nM 5.75 Inhibition of purified activated FAK kinase domain (410-689) using ATP and Glu a... 19428251
Focal adhesion kinase 1 IC50 = 2300.0 nM 5.64 Inhibition of purified activated FAK kinase domain (410-689) using ATP and Glu a... 19428251
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 20300.0 nM 4.69 Inhibition of human ERG by cell based by patch clamp assay 19428251

Literature References

PubMed DOI Target Context # Activities
19428251 10.1016/j.bmcl.2009.04.093 Rattus norvegicus 7
19428251 10.1016/j.bmcl.2009.04.093 Protein-tyrosine kinase 2-beta 6
19428251 10.1016/j.bmcl.2009.04.093 Liver microsomes 4
19428251 10.1016/j.bmcl.2009.04.093 Voltage-gated inwardly rectifying potassium channel KCNH2 4
19428251 10.1016/j.bmcl.2009.04.093 Focal adhesion kinase 1 3
19428251 10.1016/j.bmcl.2009.04.093 MDCK 3
19428251 10.1016/j.bmcl.2009.04.093 Plasma 1
19428251 10.1016/j.bmcl.2009.04.093 No relevant target 1

Data from ChEMBL 36 via Core Engine