Compound Detail

CHEMBL545839

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CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL545839
Phase	Preclinical
Structure Type	MOL
InChI Key	TXKAUDBYYFLZJL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

438.9

MW (Da)

3.81

ALogP

HBA

HBD

91.4

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H23ClN6O2
MW	438.92
Aromatic Rings	3
Heavy Atoms	31
NP-Likeness	-1.88

Activity Summary

IC50 8 meas. best 8.26

Ki 5 meas. best 7.59

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Focal adhesion kinase 1 CHEMBL2695	IC50	8.26	8.26	5.5	1
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase CHEMBL3984	Ki	7.59	7.084	25.7	5
Protein-tyrosine kinase 2-beta CHEMBL5469	IC50	7.48	7.48	33.0	1
Insulin receptor CHEMBL1981	IC50	7.36	7.36	44.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	6.85	6.85	140.0	1
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase CHEMBL3984	IC50	6.57	6.51	270.0	4

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Focal adhesion kinase 1	IC50	=	5.5	nM	8.26	Inhibition of FAK (unknown origin)	33058670
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	Ki	=	25.68	nM	7.59	Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 ...	29941193
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	Ki	=	25.68	nM	7.59	Displacement of (6-FAM)KI(pY)VV from full length PKMYT1 (unknown origin) by fluo...	30388464
Protein-tyrosine kinase 2-beta	IC50	=	33.0	nM	7.48	Inhibition of pyk2 (unknown origin)	33058670
Insulin receptor	IC50	=	44.0	nM	7.36	Inhibition of InsR (unknown origin)	33058670
Insulin-like growth factor 1 receptor	IC50	=	140.0	nM	6.85	Inhibition of IGF-IR (unknown origin)	33058670
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	Ki	=	179.9	nM	6.75	Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]...	29941193
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	Ki	=	179.9	nM	6.75	Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fl...	30388464
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	Ki	=	181.97	nM	6.74	Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fl...	30388464
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	IC50	=	270.0	nM	6.57	Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 ...	29941193
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	IC50	=	270.0	nM	6.57	Displacement of (6-FAM)KI(pY)VV from full length PKMYT1 (unknown origin) by fluo...	30388464
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	IC50	=	352.0	nM	6.45	Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]...	29941193
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	IC50	=	352.0	nM	6.45	Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fl...	30388464

Literature References

PubMed	DOI	Target Context	# Activities
29941193	10.1016/j.bmc.2018.06.027	Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	6
30388464	10.1016/j.ejmech.2018.10.050	Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	5
-	10.6019/CHEMBL3988181	Unchecked	1
33058670	10.1021/acs.jmedchem.0c01248	Focal adhesion kinase 1	1
33058670	10.1021/acs.jmedchem.0c01248	Protein-tyrosine kinase 2-beta	1
33058670	10.1021/acs.jmedchem.0c01248	Insulin receptor	1
33058670	10.1021/acs.jmedchem.0c01248	Insulin-like growth factor 1 receptor	1

Data from ChEMBL 36 via Core Engine