Compound Detail

CHEMBL4640712

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CC(C)(C#N)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)(C)C#N)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4640712
Phase	Preclinical
Structure Type	MOL
InChI Key	RJTDRNOTQRMDCY-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

446.6

MW (Da)

2.85

ALogP

HBA

HBD

157.7

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H30N8O
MW	446.56
Aromatic Rings	2
Heavy Atoms	33
NP-Likeness	-1.15

Activity Summary

IC50 12 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Calcium/calmodulin-dependent protein kinase type 1 CHEMBL2493	IC50	8.7	8.7	2.0	1
Calcium/calmodulin-dependent protein kinase type 1D CHEMBL5073	IC50	8.1	7.675	8.0	4
Calcium/calmodulin-dependent protein kinase type 1B CHEMBL3627592	IC50	7.96	7.96	11.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	6.0	6.0	1000.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.22	5.22	6000.0	1
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma CHEMBL1908383	IC50	5.15	5.15	7120.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.15	5.15	7100.0	1
Dual specificity mitogen-activated protein kinase kinase 5 CHEMBL4948	IC50	5.12	5.12	7680.0	1
Mitogen-activated protein kinase kinase kinase 11 CHEMBL2708	IC50	5.11	5.11	7860.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	387.0	ng.hr.mL-1	Mus musculus
AUC	790.0	ng.hr.mL-1	Mus musculus
AUC	1775.0	ng.hr.mL-1	Mus musculus
AUC	8497.0	ng.hr.mL-1	Mus musculus
AUC	18305.0	ng.hr.mL-1	Mus musculus
AUC	17522.0	ng.hr.mL-1	Mus musculus
AUC	134.0	ng.hr.mL-1	Rattus norvegicus
AUC	684.0	ng.hr.mL-1	Rattus norvegicus
CL	88.0	mL.min-1.kg-1	Mus musculus
CL	125.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	1672.79	nM	Mus musculus
Cmax	438.91	nM	Mus musculus
Cmax	1014.42	nM	Mus musculus
Cmax	2897.71	nM	Mus musculus
Cmax	4973.58	nM	Mus musculus
Cmax	6845.66	nM	Mus musculus
Cmax	297.83	nM	Rattus norvegicus
Cmax	304.55	nM	Rattus norvegicus
F	41.0	%	Mus musculus
F	37.0	%	Mus musculus
F	88.0	%	Mus musculus
F	94.0	%	Mus musculus
F	45.0	%	Mus musculus
F	73.0	%	Rattus norvegicus
T1/2	2.3	hr	Mus musculus
T1/2	1.2	hr	Mus musculus
T1/2	1.7	hr	Mus musculus
T1/2	2.7	hr	Mus musculus
T1/2	2.8	hr	Mus musculus
T1/2	4.7	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Calcium/calmodulin-dependent protein kinase type 1	IC50	=	2.0	nM	8.7	Inhibition of human CAMK1A using KKALRRQETVDAL as substrate in presence of [gamm...	32433887
Calcium/calmodulin-dependent protein kinase type 1D	IC50	=	8.0	nM	8.1	Inhibition of HA-tagged CAMK1D (unknown origin) expressed in human MDA-MB-231 ce...	32433887
Calcium/calmodulin-dependent protein kinase type 1B	IC50	=	11.0	nM	7.96	Inhibition of human CAMK1B using KKALRRQETVDAL as substrate in presence of [gamm...	32433887
Calcium/calmodulin-dependent protein kinase type 1D	IC50	=	26.0	nM	7.58	Inhibition of human CAMK1D using KKALRRQETVDAL as substrate in presence of [gamm...	32433887
Calcium/calmodulin-dependent protein kinase type 1D	IC50	=	31.0	nM	7.51	Inhibition of recombinant human full-length His-tagged CAMK1D expressed in bacul...	32433887
Calcium/calmodulin-dependent protein kinase type 1D	IC50	=	31.0	nM	7.51	Biochemical CaMK1D Enzymatic Activity Assay: The following describes an ADP-Glo ...	-
Cytochrome P450 2C19	IC50	=	1000.0	nM	6.0	Inhibition of CYP2C19 (unknown origin)	32433887
Cytochrome P450 2C9	IC50	=	6000.0	nM	5.22	Inhibition of CYP2C9 (unknown origin)	32433887
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma	IC50	=	7120.0	nM	5.15	Inhibition of human PIP5K1C using PI(4)P:PS as substrate by hotspot kinase assay	32433887
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	7100.0	nM	5.15	Inhibition of human ERG by Ionworks electrophysiology assay	32433887
Dual specificity mitogen-activated protein kinase kinase 5	IC50	=	7680.0	nM	5.12	Inhibition of human MEK5 using ERK5 as substrate in presence of [gamma-33P]-ATP ...	32433887
Mitogen-activated protein kinase kinase kinase 11	IC50	=	7860.0	nM	5.11	Inhibition of human MLK3 using myelin basic protein as substrate in presence of ...	32433887

Literature References

PubMed	DOI	Target Context	# Activities
32433887	10.1021/acs.jmedchem.9b01803	ADMET	50
32433887	10.1021/acs.jmedchem.9b01803	Mus musculus	6
32433887	10.1021/acs.jmedchem.9b01803	Calcium/calmodulin-dependent protein kinase type 1D	5
32433887	10.1021/acs.jmedchem.9b01803	Unchecked	4
32433887	10.1021/acs.jmedchem.9b01803	No relevant target	2
32433887	10.1021/acs.jmedchem.9b01803	Calcium/calmodulin-dependent protein kinase type 1	2
32433887	10.1021/acs.jmedchem.9b01803	Calcium/calmodulin-dependent protein kinase type 1B	2
32433887	10.1021/acs.jmedchem.9b01803	Mitogen-activated protein kinase kinase kinase 11	2
32433887	10.1021/acs.jmedchem.9b01803	Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma	2
32433887	10.1021/acs.jmedchem.9b01803	Dual specificity mitogen-activated protein kinase kinase 5	2
32433887	10.1021/acs.jmedchem.9b01803	Serine/threonine-protein kinase pim-1	1
32433887	10.1021/acs.jmedchem.9b01803	Tyrosine-protein kinase ABL1	1
32433887	10.1021/acs.jmedchem.9b01803	Casein kinase II subunit alpha	1
32433887	10.1021/acs.jmedchem.9b01803	Death-associated protein kinase 1	1
32433887	10.1021/acs.jmedchem.9b01803	Cytochrome P450 2C9	1
32433887	10.1021/acs.jmedchem.9b01803	Cytochrome P450 2C19	1
32433887	10.1021/acs.jmedchem.9b01803	Voltage-gated inwardly rectifying potassium channel KCNH2	1
32433887	10.1021/acs.jmedchem.9b01803	Cytochrome P450 1A2	1
32433887	10.1021/acs.jmedchem.9b01803	Cytochrome P450 2D6	1
32433887	10.1021/acs.jmedchem.9b01803	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine