Compound Detail

CHEMBL4459800

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COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(F)c3)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4459800
Phase	Preclinical
Structure Type	MOL
InChI Key	JEFRBITWIOXMNQ-CQSZACIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

350.4

MW (Da)

4.39

ALogP

HBA

HBD

51.2

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	IC50	8.4	8.125	4.0	2
cGMP-dependent protein kinase 1 CHEMBL4273	IC50	7.77	7.77	17.0	1
Unchecked CHEMBL612545	IC50	7.11	6.515	77.0	2
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.07	7.07	85.0	1
Rho-associated protein kinase CHEMBL2111459	IC50	6.94	6.94	116.0	1
cAMP-dependent protein kinase (PKA) CHEMBL2094138	IC50	6.1	6.1	790.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	5.62	5.62	2370.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.74	4.74	18100.0	1

Parameter	Value	Units	Species
CL	65.0	mL.min-1.kg-1	Mus musculus
Fu	0.908	-	Not specified

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	IC50	=	4.0	nM	8.4	Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) ...	35816678
Rho-associated protein kinase 2	IC50	=	14.0	nM	7.85	Inhibition of GST-fused human recombinant ROCK2 (11 to 552 residues) expressed i...	30384606
cGMP-dependent protein kinase 1	IC50	=	17.0	nM	7.77	Inhibition of full length recombinant N-terminal GST-tagged human PKG expressed ...	35816678
Unchecked	IC50	=	77.0	nM	7.11	Inhibition of ROCK in rat A7R5 cells assessed as cofilin serine 3 phosphorylatio...	35816678
Rho-associated protein kinase 1	IC50	=	85.0	nM	7.07	Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system u...	30384606
Rho-associated protein kinase	IC50	=	116.0	nM	6.94	Inhibition of ROCK1/2 in human PANC1 cells assessed as reduction in MYPT1 phosph...	30384606
cAMP-dependent protein kinase (PKA)	IC50	=	790.0	nM	6.1	Inhibition of PKA (unknown origin)	35816678
Unchecked	IC50	=	1200.0	nM	5.92	Inhibition of PKA (unknown origin)	30384606
RAC-alpha serine/threonine-protein kinase	IC50	=	2370.0	nM	5.62	Inhibition of AKT (unknown origin)	35816678
Cytochrome P450 2C9	IC50	=	18100.0	nM	4.74	Inhibition of C-terminal 4His-tagged CYP2C9 (unknown origin) expressed in Escher...	30384606

PubMed	DOI	Target Context	# Activities
35816678	10.1021/acs.jmedchem.2c00474	Unchecked	4
30384606	10.1021/acs.jmedchem.8b01098	No relevant target	3
35816678	10.1021/acs.jmedchem.2c00474	No relevant target	3
35816678	10.1021/acs.jmedchem.2c00474	ADMET	3
30384606	10.1021/acs.jmedchem.8b01098	Rho-associated protein kinase 1	1
30384606	10.1021/acs.jmedchem.8b01098	Rho-associated protein kinase 2	1
30384606	10.1021/acs.jmedchem.8b01098	Unchecked	1
30384606	10.1021/acs.jmedchem.8b01098	ADMET	1
30384606	10.1021/acs.jmedchem.8b01098	Cytochrome P450 2C9	1
30384606	10.1021/acs.jmedchem.8b01098	Cytochrome P450 2D6	1
30384606	10.1021/acs.jmedchem.8b01098	Cytochrome P450 3A4	1
30384606	10.1021/acs.jmedchem.8b01098	Rho-associated protein kinase	1
35816678	10.1021/acs.jmedchem.2c00474	Rho-associated protein kinase 2	1
35816678	10.1021/acs.jmedchem.2c00474	cAMP-dependent protein kinase (PKA)	1
35816678	10.1021/acs.jmedchem.2c00474	RAC-alpha serine/threonine-protein kinase	1
35816678	10.1021/acs.jmedchem.2c00474	cGMP-dependent protein kinase 1	1

Data from ChEMBL 36 via Core Engine