Compound Detail

CHEMBL4457064

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4457064
Phase	Preclinical
Structure Type	MOL
InChI Key	PWVOEHRYNRDIPZ-TULPLBIPSA-N
Parent Compound	CHEMBL4597153
Active Moiety	CHEMBL4597153

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.3

MW (Da)

4.14

ALogP

HBA

HBD

72.1

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 10.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAC-gamma serine/threonine-protein kinase CHEMBL4816	IC50	10.0	10.0	0.1	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	8.52	8.52	3.0	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	IC50	8.15	8.15	7.0	1
Unchecked CHEMBL612545	IC50	8.15	8.15	7.0	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.7	7.7	20.0	1
Serine/threonine-protein kinase AKT CHEMBL2111353	IC50	7.68	7.68	21.1	1
OVCAR-8 CHEMBL612555	IC50	7.4	7.4	40.0	1
Ribosomal protein S6 kinase alpha-1 CHEMBL2553	IC50	7.32	7.32	48.0	1
Serine/threonine-protein kinase Sgk1 CHEMBL2343	IC50	7.23	7.23	59.0	1
LNCaP CHEMBL612518	IC50	7.22	7.22	60.0	1
Protein kinase C (PKC) CHEMBL2093867	IC50	6.81	6.81	156.0	1
HCT-116 CHEMBL394	IC50	6.68	6.68	210.0	1

Parameter	Value	Units	Species
AUC	6.667	ng.hr.mL-1	Mus musculus
Cmax	0.8731	nM	Mus musculus
F	97.9	%	Mus musculus
T1/2	10.7	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAC-gamma serine/threonine-protein kinase	IC50	=	0.1	nM	10.0	Inhibition of Akt3 (unknown origin) by mobile shift assay	31298542
RAC-alpha serine/threonine-protein kinase	IC50	=	3.0	nM	8.52	Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-bio...	31298542
Ribosomal protein S6 kinase beta-1	IC50	=	7.0	nM	8.15	Inhibition of human P70S6K by mobility shift assay	31298542
Unchecked	IC50	=	7.0	nM	8.15	Inhibition of recombinant His-tagged human PKA expressed in Escherichia coli usi...	31298542
Rho-associated protein kinase 1	IC50	=	20.0	nM	7.7	Inhibition of human ROCK1 by mobile shift assay	31298542
Serine/threonine-protein kinase AKT	IC50	=	21.1	nM	7.68	Inhibition of Akt in human LNCaP cells assessed as reduction in PRAS40 phosphory...	31298542
OVCAR-8	IC50	=	40.0	nM	7.4	Antiproliferative activity against human OVCAR8 cells	31298542
Ribosomal protein S6 kinase alpha-1	IC50	=	48.0	nM	7.32	Inhibition of RSK1 (unknown origin) by mobility shift assay	31298542
Serine/threonine-protein kinase Sgk1	IC50	=	59.0	nM	7.23	Inhibition of human SGK by mobility shift assay	31298542
LNCaP	IC50	=	60.0	nM	7.22	Antiproliferative activity against human LNCAP cells	31298542
Protein kinase C (PKC)	IC50	=	156.0	nM	6.81	Inhibition of PKC (unknown origin)	31298542
HCT-116	IC50	=	210.0	nM	6.68	Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay	31298542

PubMed	DOI	Target Context	# Activities
31298542	10.1021/acs.jmedchem.9b00891	ADMET	17
31298542	10.1021/acs.jmedchem.9b00891	Testis-specific serine/threonine-protein kinase 1	1
31298542	10.1021/acs.jmedchem.9b00891	RAC-alpha 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	Serine/threonine-protein kinase Sgk1	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
31298542	10.1021/acs.jmedchem.9b00891	Serine/threonine-protein kinase mTOR	1

Data from ChEMBL 36 via Core Engine