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Compound Detail

CHEMBL5723019

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CN(c1ncccc1CNc1nc(Nc2ccccc2)ncc1C(F)(F)F)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5723019
Phase Preclinical
Structure Type MOL
InChI Key FBCYLDMQAGIHQR-UHFFFAOYSA-N
3
Targets
5
Activities
3
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
3.64
ALogP
7
HBA
2
HBD
100.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19F3N6O2S
MW 452.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.58

Activity Summary

Kd 2 meas. best 7.16
Ki 2 meas. best 7.92
IC50 1 meas. best 9.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Focal adhesion kinase 1
CHEMBL2695
 IC50 9.23 9.23 0.6 1
Focal adhesion kinase 1
CHEMBL2695
 Ki 7.92 7.92 12.0 1
Unchecked
CHEMBL612545
 Kd 7.16 7.16 70.0 1
Protein-tyrosine kinase 2-beta
CHEMBL5469
 Ki 6.92 6.92 120.0 1
Protein-tyrosine kinase 2-beta
CHEMBL5469
 Kd 6.33 6.33 470.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.05167 hr Homo sapiens
T1/2 0.01833 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Focal adhesion kinase 1 IC50 = 0.59 nM 9.23 In Vitro Activity Assay: The in vitro activity of the compounds of the compounds... -
Focal adhesion kinase 1 Ki = 12.0 nM 7.92 Inhibition of full-length FAK (unknown origin) with N-terminal NanoLuc-fusion ex... 33497606
Unchecked Kd = 70.0 nM 7.16 Binding affinity to human recombinant FAK P410G mutant (amino acids 410-689) exp... 33497606
Protein-tyrosine kinase 2-beta Ki = 120.0 nM 6.92 Inhibition of full-length PYK2 (unknown origin) with C-terminal NanoLuc-fusion e... 33497606
Protein-tyrosine kinase 2-beta Kd = 470.0 nM 6.33 Binding affinity to human recombinant PYK2 (amino acids 420-691) expressed in Es... 33497606

Literature References

PubMed DOI Target Context # Activities
33497606 10.1016/j.chembiol.2021.01.003 Unchecked 27
33497606 10.1016/j.chembiol.2021.01.003 Protein-tyrosine kinase 2-beta 6
33497606 10.1016/j.chembiol.2021.01.003 Focal adhesion kinase 1 4

Data from ChEMBL 36 via Core Engine