Compound Detail

CHEMBL5722987

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CN(c1ncccc1CNc1ccnc(Nc2ccc3c(c2)CC(=O)N3)n1)S(C)(=O)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5722987
Phase	Preclinical
Structure Type	MOL
InChI Key	BTIZXJFJJCRTBP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

439.5

MW (Da)

2.12

ALogP

HBA

HBD

129.2

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 2 meas. best 6.5

Ki 2 meas. best 5.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Kd	6.5	6.5	320.0	1
Protein-tyrosine kinase 2-beta CHEMBL5469	Kd	6.09	6.09	820.0	1
Focal adhesion kinase 1 CHEMBL2695	Ki	5.39	5.39	4100.0	1
Protein-tyrosine kinase 2-beta CHEMBL5469	Ki	4.64	4.64	23000.0	1

Parameter	Value	Units	Species
t1/2	-	-	Homo sapiens
t1/2	-	-	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Kd	=	320.0	nM	6.5	Binding affinity to human recombinant FAK P410G mutant (amino acids 410-689) exp...	33497606
Protein-tyrosine kinase 2-beta	Kd	=	820.0	nM	6.09	Binding affinity to human recombinant PYK2 (amino acids 420-691) expressed in Es...	33497606
Focal adhesion kinase 1	Ki	=	4100.0	nM	5.39	Inhibition of full-length FAK (unknown origin) with N-terminal NanoLuc-fusion ex...	33497606
Protein-tyrosine kinase 2-beta	Ki	=	23000.0	nM	4.64	Inhibition of full-length PYK2 (unknown origin) with C-terminal NanoLuc-fusion e...	33497606

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