Compound Detail

CHEMBL3798296

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COc1cccc(CN(CCN(CCN(C)C)Cc2ccccc2)Cc2ccccc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3798296
Phase	Preclinical
Structure Type	MOL
InChI Key	FYVQZLVECMCTTK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

431.6

MW (Da)

4.76

ALogP

HBA

HBD

18.9

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 4.46

Kd 2 meas. best 6.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Calmodulin CHEMBL6092	Kd	6.33	6.33	470.0	1
Calmodulin-1 CHEMBL6093	Kd	6.07	6.07	850.0	1
Unchecked CHEMBL612545	IC50	4.46	4.46	35000.0	1
Calcium/calmodulin-dependent protein kinase kinase 2 CHEMBL5284	IC50	4.39	4.39	40400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Calmodulin	Kd	=	470.0	nM	6.33	Binding affinity to bovine brain CaM by FTPFACE analysis	27043269
Calmodulin-1	Kd	=	850.0	nM	6.07	Binding affinity to CaM (unknown origin) by isothermal titration calorimetric an...	27043269
Unchecked	IC50	=	35000.0	nM	4.46	Inhibition of full-length recombinant human CamKII expressed in insect Sf9 cells...	27043269
Calcium/calmodulin-dependent protein kinase kinase 2	IC50	=	40400.0	nM	4.39	Inhibition of full length recombinant human CaMKK2 expressed in insect Sf21 cell...	27043269

PubMed	DOI	Target Context	# Activities
27043269	10.1016/j.ejmech.2016.03.045	Calmodulin	1
27043269	10.1016/j.ejmech.2016.03.045	Calmodulin-1	1
27043269	10.1016/j.ejmech.2016.03.045	Unchecked	1
27043269	10.1016/j.ejmech.2016.03.045	Calcium/calmodulin-dependent protein kinase kinase 2	1
27043269	10.1016/j.ejmech.2016.03.045	No relevant target	1

Data from ChEMBL 36 via Core Engine