Compound Detail

CHEMBL4245242

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O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4245242
Phase	Preclinical
Structure Type	MOL
InChI Key	OKUPZBPYLVKVSU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

475.6

MW (Da)

5.03

ALogP

HBA

HBD

91.9

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 8.3

IC50 4 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 1 CHEMBL3231	Ki	8.3	8.3	5.0	1
THP-1 CHEMBL614245	IC50	7.75	7.725	18.0	2
Unchecked CHEMBL612545	Ki	6.75	6.75	180.0	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.1	6.1	800.0	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	6.0	6.0	990.0	1
Citron Rho-interacting kinase CHEMBL5579	Ki	5.82	5.82	1500.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	5.72	5.72	1900.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.72	5.72	1900.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.68	4.68	20800.0	2

Parameter	Value	Units	Species
AUC	130.0	ng.hr.mL-1	Rattus norvegicus
CL	128.0	mL.min-1.kg-1	Rattus norvegicus
T1/2	5.4	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 1	Ki	=	5.0	nM	8.3	Inhibition of ROCK1 (unknown origin)	33259926
THP-1	IC50	=	18.0	nM	7.75	Antimigratory activity in human THP1 cells assessed as inhibition of MCP-1 media...	30082069
THP-1	IC50	=	20.0	nM	7.7	Antimigratory activity against human THP-1 cells	33259926
Unchecked	Ki	=	180.0	nM	6.75	Inhibition of PKA (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrat...	30082069
Unchecked	Ki	=	180.0	nM	6.75	Inhibition of PKA (unknown origin)	30082069
Receptor-type tyrosine-protein kinase FLT3	Ki	=	800.0	nM	6.1	Inhibition of FLT3 (unknown origin)	30082069
Ribosomal protein S6 kinase alpha-5	Ki	=	990.0	nM	6.0	Inhibition of MSK1 (unknown origin)	30082069
Citron Rho-interacting kinase	Ki	=	1500.0	nM	5.82	Inhibition of CIT (unknown origin)	30082069
Glycogen synthase kinase-3 beta	Ki	=	1900.0	nM	5.72	Inhibition of GSK3beta (unknown origin)	30082069
Tyrosine-protein kinase JAK3	Ki	=	1900.0	nM	5.72	Inhibition of JAK3 (unknown origin)	30082069
Cytochrome P450 3A4	IC50	=	20800.0	nM	4.68	Inhibition of CYP3A4 (unknown origin)	30082069
Cytochrome P450 3A4	IC50	=	21000.0	nM	4.68	Inhibition of CYP3A4 (unknown origin)	33259926

PubMed	DOI	Target Context	# Activities
33259926	10.1016/j.bmcl.2020.127721	ADMET	4
30082069	10.1016/j.bmcl.2018.06.040	Unchecked	3
30082069	10.1016/j.bmcl.2018.06.040	Calcium/calmodulin-dependent protein kinase type II subunit beta	2
30082069	10.1016/j.bmcl.2018.06.040	Serine/threonine-protein kinase TBK1	2
30082069	10.1016/j.bmcl.2018.06.040	Protein kinase C beta type	2
30082069	10.1016/j.bmcl.2018.06.040	Serine/threonine-protein kinase Sgk1	2
33259926	10.1016/j.bmcl.2020.127721	Rho-associated protein kinase 1	1
30082069	10.1016/j.bmcl.2018.06.040	AMP-activated protein kinase, AMPK	1
30082069	10.1016/j.bmcl.2018.06.040	Serine/threonine-protein kinase ATR	1
30082069	10.1016/j.bmcl.2018.06.040	RAC-beta serine/threonine-protein kinase	1
30082069	10.1016/j.bmcl.2018.06.040	Aurora kinase B	1
30082069	10.1016/j.bmcl.2018.06.040	Aurora kinase C	1
30082069	10.1016/j.bmcl.2018.06.040	Tyrosine-protein kinase Blk	1
30082069	10.1016/j.bmcl.2018.06.040	Cytoplasmic tyrosine-protein kinase BMX	1
30082069	10.1016/j.bmcl.2018.06.040	Serine/threonine-protein kinase BRSK1	1
30082069	10.1016/j.bmcl.2018.06.040	Serine/threonine-protein kinase BRSK2	1
30082069	10.1016/j.bmcl.2018.06.040	RAC-alpha serine/threonine-protein kinase	1
30082069	10.1016/j.bmcl.2018.06.040	MAP/microtubule affinity-regulating kinase 3	1
30082069	10.1016/j.bmcl.2018.06.040	Tyrosine-protein kinase ABL1	1
30082069	10.1016/j.bmcl.2018.06.040	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine