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Compound Detail

CHEMBL1084269

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Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(COc3cccnc3)n[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1084269
Phase Preclinical
Structure Type MOL
InChI Key NJARPUHZDSAXPL-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
4.82
ALogP
6
HBA
3
HBD
109.8
PSA (Ų)
0.39
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 C24H27N7O2
MW 445.53
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -2.11

Activity Summary

IC50 4 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-tyrosine kinase 2-beta
CHEMBL1075289
 IC50 6.72 6.72 190.0 1
Protein-tyrosine kinase 2-beta
CHEMBL5469
 IC50 6.2 6.2 637.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 109.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-tyrosine kinase 2-beta IC50 = 190.0 nM 6.72 Inhibition of PYK2 in mouse NIH-3T3 cells by LI-COR assay 23153798
Protein-tyrosine kinase 2-beta IC50 = 637.0 nM 6.2 Inhibition of PYK2 20218623
Protein-tyrosine kinase 2-beta IC50 = 637.0 nM 6.2 Inhibition of PYK2 after 2hrs by fluorescence polarization assay 23153798
Protein-tyrosine kinase 2-beta IC50 = 637.0 nM 6.2 Inhibition of human recombinant N-terminal His-6-tagged thrombin cleavable fused... 19244237

Literature References

PubMed DOI Target Context # Activities
23153798 10.1016/j.bmcl.2012.10.039 Protein-tyrosine kinase 2-beta 2
19244237 10.1074/jbc.m809038200 Protein-tyrosine kinase 2-beta 2
19244237 10.1074/jbc.m809038200 Unchecked 2
20218623 10.1021/jm9018756 Protein-tyrosine kinase 2-beta 1
23153798 10.1016/j.bmcl.2012.10.039 Voltage-gated inwardly rectifying potassium channel KCNH2 1
23153798 10.1016/j.bmcl.2012.10.039 Focal adhesion kinase 1 1
23153798 10.1016/j.bmcl.2012.10.039 Liver microsomes 1

Data from ChEMBL 36 via Core Engine