Compound Detail

CHEMBL4441825

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Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CCO)C[C@H]2c2ccc(F)c(F)c2)oc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4441825
Phase	Preclinical
Structure Type	MOL
InChI Key	CXSQMXRQOZZFLD-FHSNZYRGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

499.4

MW (Da)

3.89

ALogP

HBA

HBD

92.3

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 9.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAC-gamma serine/threonine-protein kinase CHEMBL4816	IC50	9.92	9.92	0.1	1
Unchecked CHEMBL612545	IC50	9.7	9.7	0.2	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	IC50	9.27	9.27	0.5	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	9.01	9.01	1.0	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	IC50	8.15	8.15	7.1	1
Protein kinase C (PKC) CHEMBL2093867	IC50	7.8	7.8	16.0	1
Ribosomal protein S6 kinase alpha-1 CHEMBL2553	IC50	7.5	7.5	32.0	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.42	7.42	38.0	1
LNCaP CHEMBL612518	IC50	7.22	7.22	60.0	1
Serine/threonine-protein kinase Sgk1 CHEMBL2343	IC50	6.99	6.99	102.0	1
HCT-116 CHEMBL394	IC50	6.44	6.44	360.0	1
OVCAR-8 CHEMBL612555	IC50	6.34	6.34	460.0	1

Parameter	Value	Units	Species
AUC	1657.0	ng.hr.mL-1	Rattus norvegicus
AUC	1014.0	ng.hr.mL-1	Rattus norvegicus
CL	433.33	mL.min-1.kg-1	Rattus norvegicus
Cmax	290.78	nM	Rattus norvegicus
MRT	12.3	hr	Rattus norvegicus
T1/2	12.7	hr	Rattus norvegicus
Tmax	1.1	hr	Rattus norvegicus
Vd	300.9	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAC-gamma serine/threonine-protein kinase	IC50	=	0.12	nM	9.92	Inhibition of Akt3 (unknown origin) by mobile shift assay	31298542
Unchecked	IC50	=	0.2	nM	9.7	Inhibition of recombinant His-tagged human PKA expressed in Escherichia coli usi...	31298542
RAC-beta serine/threonine-protein kinase	IC50	=	0.54	nM	9.27	Inhibition of human Akt2 by mobile shift assay	31298542
RAC-alpha serine/threonine-protein kinase	IC50	=	0.98	nM	9.01	Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-bio...	31298542
Ribosomal protein S6 kinase beta-1	IC50	=	7.1	nM	8.15	Inhibition of human P70S6K by mobility shift assay	31298542
Protein kinase C (PKC)	IC50	=	16.0	nM	7.8	Inhibition of PKC (unknown origin)	31298542
Ribosomal protein S6 kinase alpha-1	IC50	=	32.0	nM	7.5	Inhibition of RSK1 (unknown origin) by mobility shift assay	31298542
Rho-associated protein kinase 1	IC50	=	38.0	nM	7.42	Inhibition of human ROCK1 by mobile shift assay	31298542
LNCaP	IC50	=	60.0	nM	7.22	Antiproliferative activity against human LNCAP cells	31298542
Serine/threonine-protein kinase Sgk1	IC50	=	102.0	nM	6.99	Inhibition of human SGK by mobility shift assay	31298542
HCT-116	IC50	=	360.0	nM	6.44	Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay	31298542
OVCAR-8	IC50	=	460.0	nM	6.34	Antiproliferative activity against human OVCAR8 cells	31298542

PubMed	DOI	Target Context	# Activities
31298542	10.1021/acs.jmedchem.9b00891	ADMET	15
31298542	10.1021/acs.jmedchem.9b00891	RAC-alpha serine/threonine-protein kinase	1
31298542	10.1021/acs.jmedchem.9b00891	Serine/threonine-protein kinase Sgk1	1
31298542	10.1021/acs.jmedchem.9b00891	RAC-beta serine/threonine-protein kinase	1
31298542	10.1021/acs.jmedchem.9b00891	RAC-gamma serine/threonine-protein kinase	1
31298542	10.1021/acs.jmedchem.9b00891	Unchecked	1
31298542	10.1021/acs.jmedchem.9b00891	Protein kinase C (PKC)	1
31298542	10.1021/acs.jmedchem.9b00891	Rho-associated protein kinase 1	1
31298542	10.1021/acs.jmedchem.9b00891	Ribosomal protein S6 kinase alpha-1	1
31298542	10.1021/acs.jmedchem.9b00891	Ribosomal protein S6 kinase beta-1	1
31298542	10.1021/acs.jmedchem.9b00891	Ribosomal protein S6 kinase alpha-5	1
31298542	10.1021/acs.jmedchem.9b00891	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	1
31298542	10.1021/acs.jmedchem.9b00891	Testis-specific serine/threonine-protein kinase 1	1
31298542	10.1021/acs.jmedchem.9b00891	Tyrosine-protein kinase ABL1	1
31298542	10.1021/acs.jmedchem.9b00891	Tyrosine-protein kinase JAK2	1
31298542	10.1021/acs.jmedchem.9b00891	ALK tyrosine kinase receptor	1
31298542	10.1021/acs.jmedchem.9b00891	Mitogen-activated protein kinase 9	1
31298542	10.1021/acs.jmedchem.9b00891	CDK2/Cyclin A2	1
31298542	10.1021/acs.jmedchem.9b00891	Serine/threonine-protein kinase Chk1	1
31298542	10.1021/acs.jmedchem.9b00891	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1

Data from ChEMBL 36 via Core Engine