Compound Detail

CHEMBL1835072

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COc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1835072
Phase	Preclinical
Structure Type	MOL
InChI Key	GFFNRPFLOPELKU-UONOGXRCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.4

MW (Da)

0.86

ALogP

HBA

HBD

137.4

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase; ERK1/ERK2 CHEMBL1907606	IC50	6.9	6.9	125.9	1
Tyrosine-protein kinase SYK CHEMBL2599	IC50	6.9	6.9	125.9	1
B cell CHEMBL5314312	IC50	6.7	6.7	199.5	1

Parameter	Value	Units	Species
CL	45.0	mL.min-1.kg-1	Rattus norvegicus
F	10.0	%	Rattus norvegicus
T1/2	2.3	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase SYK	IC50	=	125.89	nM	6.9	Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation...	21903390
Mitogen-activated protein kinase; ERK1/ERK2	IC50	=	125.89	nM	6.9	Inhibition of Erk1/2 phosphorylation expressed in ramos cells after 30 mins by M...	21903390
B cell	IC50	=	199.53	nM	6.7	Immunomodulatory activity in human primary B cells assessed as induction of CD69...	21903390

PubMed	DOI	Target Context	# Activities
21903390	10.1016/j.bmcl.2011.07.082	Rattus norvegicus	4
21903390	10.1016/j.bmcl.2011.07.082	Tyrosine-protein kinase SYK	1
21903390	10.1016/j.bmcl.2011.07.082	Aurora kinase B	1
21903390	10.1016/j.bmcl.2011.07.082	Voltage-gated inwardly rectifying potassium channel KCNH2	1
21903390	10.1016/j.bmcl.2011.07.082	Mitogen-activated protein kinase; ERK1/ERK2	1
21903390	10.1016/j.bmcl.2011.07.082	B cell	1

Data from ChEMBL 36 via Core Engine