Compound Detail

CHEMBL5722946

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O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4cccnc4)n3)ccc2N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5722946
Phase	Preclinical
Structure Type	MOL
InChI Key	HOEAQQRLTIBABU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.4

MW (Da)

3.74

ALogP

HBA

HBD

91.8

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 2 meas. best 7.82

Ki 2 meas. best 5.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Kd	7.82	7.82	15.0	1
Protein-tyrosine kinase 2-beta CHEMBL5469	Kd	6.64	6.64	230.0	1
Focal adhesion kinase 1 CHEMBL2695	Ki	5.12	5.12	7600.0	1
Protein-tyrosine kinase 2-beta CHEMBL5469	Ki	4.58	4.58	26000.0	1

Parameter	Value	Units	Species
T1/2	0.01167	hr	Homo sapiens
T1/2	0.01167	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Kd	=	15.0	nM	7.82	Binding affinity to human recombinant FAK P410G mutant (amino acids 410-689) exp...	33497606
Protein-tyrosine kinase 2-beta	Kd	=	230.0	nM	6.64	Binding affinity to human recombinant PYK2 (amino acids 420-691) expressed in Es...	33497606
Focal adhesion kinase 1	Ki	=	7600.0	nM	5.12	Inhibition of full-length FAK (unknown origin) with N-terminal NanoLuc-fusion ex...	33497606
Protein-tyrosine kinase 2-beta	Ki	=	26000.0	nM	4.58	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