Compound Detail

CHEMBL4248525

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CN1CCN(CCCOc2cccc(CC(=O)Nc3nc(-c4c[nH]c5ncccc45)cs3)c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4248525
Phase	Preclinical
Structure Type	MOL
InChI Key	KWQRIWDMNAKJAF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

490.6

MW (Da)

3.88

ALogP

HBA

HBD

86.4

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 8.22

IC50 4 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 1 CHEMBL3231	Ki	8.22	8.22	6.0	1
THP-1 CHEMBL614245	IC50	7.77	7.735	17.0	2
Unchecked CHEMBL612545	Ki	6.24	6.24	570.0	2
Citron Rho-interacting kinase CHEMBL5579	Ki	6.18	6.18	660.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.04	6.04	910.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.68	5.68	2100.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	5.36	5.36	4400.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	5.32	5.32	4800.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.72	4.715	19000.0	2

Parameter	Value	Units	Species
AUC	150.0	ng.hr.mL-1	Rattus norvegicus
CL	114.0	mL.min-1.kg-1	Rattus norvegicus
T1/2	0.71	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 1	Ki	=	6.0	nM	8.22	Inhibition of ROCK1 (unknown origin)	33259926
THP-1	IC50	=	17.0	nM	7.77	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	=	570.0	nM	6.24	Inhibition of PKA (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrat...	30082069
Unchecked	Ki	=	570.0	nM	6.24	Inhibition of PKA (unknown origin)	30082069
Citron Rho-interacting kinase	Ki	=	660.0	nM	6.18	Inhibition of CIT (unknown origin)	30082069
Receptor-type tyrosine-protein kinase FLT3	Ki	=	910.0	nM	6.04	Inhibition of FLT3 (unknown origin)	30082069
Glycogen synthase kinase-3 beta	Ki	=	2100.0	nM	5.68	Inhibition of GSK3beta (unknown origin)	30082069
Tyrosine-protein kinase JAK2	Ki	=	4400.0	nM	5.36	Inhibition of JAK2 (unknown origin)	30082069
Tyrosine-protein kinase JAK3	Ki	=	4800.0	nM	5.32	Inhibition of JAK3 (unknown origin)	30082069
Cytochrome P450 3A4	IC50	=	19000.0	nM	4.72	Inhibition of CYP3A4 (unknown origin)	33259926
Cytochrome P450 3A4	IC50	=	19600.0	nM	4.71	Inhibition of CYP3A4 (unknown origin)	30082069

PubMed	DOI	Target Context	# Activities
33259926	10.1016/j.bmcl.2020.127721	ADMET	6
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