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Compound Detail

CHEMBL472212

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CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL472212
Phase Preclinical
Structure Type MOL
InChI Key POJZIZBONPAWIV-UHFFFAOYSA-N
6
Targets
22
Activities
3
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

506.5
MW (Da)
3.74
ALogP
7
HBA
3
HBD
116.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21F3N6O3S
MW 506.51
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.49

Activity Summary

IC50 16 meas. best 9.0
Kd 4 meas. best 9.74
Ki 2 meas. best 9.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 9.74 9.74 0.2 1
Focal adhesion kinase 1
CHEMBL2695
 Ki 9.06 9.06 0.9 1
Focal adhesion kinase 1
CHEMBL2695
 IC50 9.0 8.83 1.0 6
Unchecked
CHEMBL612545
 IC50 8.7 8.7 2.0 1
Protein-tyrosine kinase 2-beta
CHEMBL5469
 Kd 8.16 8.16 6.9 1
Protein-tyrosine kinase 2-beta
CHEMBL5469
 IC50 7.96 7.7525 11.0 8
Protein-tyrosine kinase 2-beta
CHEMBL5469
 Ki 7.1 7.1 80.0 1
Aurora kinase A
CHEMBL4722
 Kd 6.61 6.61 247.3 1
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 6.35 6.35 445.0 1
BT-20
CHEMBL613870
 IC50 5.21 5.21 6200.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.955 hr Homo sapiens
T1/2 0.02333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 0.18 nM 9.74 Binding affinity to human recombinant FAK P410G mutant (amino acids 410-689) exp... 33497606
Focal adhesion kinase 1 Ki = 0.87 nM 9.06 Inhibition of full-length FAK (unknown origin) with N-terminal NanoLuc-fusion ex... 33497606
Focal adhesion kinase 1 IC50 = 1.0 nM 9.0 Inhibition of purified activated FAK kinase domain (410-689) using ATP and Glu a... 19428251
Focal adhesion kinase 1 IC50 = 1.5 nM 8.82 Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylat... 18951788
Focal adhesion kinase 1 IC50 = 1.5 nM 8.82 Inhibition of FAK 20218623
Focal adhesion kinase 1 IC50 = 1.5 nM 8.82 Inhibition of FAK (unknown origin) 27559828
Focal adhesion kinase 1 IC50 = 1.5 nM 8.82 Inhibition of purified-activated FAK kinase domain (amino acids 410-689) (unknow... 33497606
Unchecked IC50 = 2.0 nM 8.7 Inhibition of FAK (unknown origin) 28280261
Focal adhesion kinase 1 IC50 = 2.0 nM 8.7 Inhibition of full-length C-terminal his-tagged human FAK pre-incubated with enz... 19244237
Protein-tyrosine kinase 2-beta Kd = 6.9 nM 8.16 Binding affinity to human recombinant PYK2 (amino acids 420-691) expressed in Es... 33497606
Protein-tyrosine kinase 2-beta IC50 = 11.0 nM 7.96 Inhibition of PYK2 (unknown origin) 33497606
Protein-tyrosine kinase 2-beta IC50 = 11.0 nM 7.96 Inhibition of human recombinant N-terminal His-6-tagged thrombin cleavable fused... 19244237
Protein-tyrosine kinase 2-beta IC50 = 11.0 nM 7.96 Inhibition of PYK2 (unknown origin) 27559828
Protein-tyrosine kinase 2-beta IC50 = 11.0 nM 7.96 Inhibition of N-terminal His6-tagged thrombin cleavage site-fused human recombin... 28280261
Protein-tyrosine kinase 2-beta IC50 = 11.0 nM 7.96 Inhibition of PYK2 20218623
Protein-tyrosine kinase 2-beta IC50 = 31.0 nM 7.51 Inhibition of Pyk2 by fluorescence polarization assay 18951788
Protein-tyrosine kinase 2-beta IC50 = 31.0 nM 7.51 Inhibition of PYK2 assessed as reduction in peptide substrate phosphorylation by... 19428251
Protein-tyrosine kinase 2-beta IC50 = 63.0 nM 7.2 Inhibition of PYK2 by PYK2-LI-COR cellular assay 19428251
Protein-tyrosine kinase 2-beta Ki = 80.0 nM 7.1 Inhibition of full-length PYK2 (unknown origin) with C-terminal NanoLuc-fusion e... 33497606
Aurora kinase A Kd = 247.33 nM 6.61 Further kinetic evaluation of compounds supplied by Sanofi against AuroraA withi... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 U2OS 262
- 10.6019/CHEMBL4689842 HEK-293T 260
- 10.6019/CHEMBL4689842 Fibroblast 259
33497606 10.1016/j.chembiol.2021.01.003 Unchecked 28
33497606 10.1016/j.chembiol.2021.01.003 Protein-tyrosine kinase 2-beta 11
33497606 10.1016/j.chembiol.2021.01.003 Focal adhesion kinase 1 6
19561089 10.1074/jbc.m109.013169 Unchecked 5
19561089 10.1074/jbc.m109.013169 Protein-tyrosine kinase 2-beta 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL3885741 Aurora kinase A 3
19428251 10.1016/j.bmcl.2009.04.093 Protein-tyrosine kinase 2-beta 2
19244237 10.1074/jbc.m809038200 Unchecked 2
20218623 10.1021/jm9018756 Rattus norvegicus 2
19244237 10.1074/jbc.m809038200 Protein-tyrosine kinase 2-beta 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
19428251 10.1016/j.bmcl.2009.04.093 Voltage-gated inwardly rectifying potassium channel KCNH2 1
28280261 10.1038/nrd.2016.266 Unchecked 1
28280261 10.1038/nrd.2016.266 Bromodomain-containing protein 4 1
20218623 10.1021/jm9018756 Focal adhesion kinase 1 1

Data from ChEMBL 36 via Core Engine