Compound Detail

CHEMBL311228

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CC(C)n1cnc2/c(=N/c3cccc(Cl)c3)nc(NCCO)[nH]c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL311228
Phase	Preclinical
Structure Type	MOL
InChI Key	XZEFMZCNXDQXOZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

346.8

MW (Da)

2.63

ALogP

HBA

HBD

91.1

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 12 meas. best 7.52

Kd 1 meas. best 6.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 beta CHEMBL262	IC50	7.52	7.52	30.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Kd	6.9	6.9	126.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	6.47	6.47	340.0	1
Cyclin-dependent protein kinase PHO85 CHEMBL5589	IC50	5.7	5.7	2000.0	1
Unchecked CHEMBL612545	IC50	5.7	5.43	2000.0	2
Cyclin-dependent kinase 1 CHEMBL5213	IC50	5.16	5.16	7000.0	1
Tyrosine-protein kinase Mer CHEMBL5331	IC50	4.96	4.9525	11000.0	4
Interferon-induced, double-stranded RNA-activated protein kinase CHEMBL5785	IC50	4.8	4.8	16000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3 beta	IC50	=	30.0	nM	7.52	Inhibition of GSK3-beta	18077363
Glycogen synthase kinase-3 beta	Kd	=	126.0	nM	6.9	Binding affinity to GSK3-beta	18077363
Cyclin-dependent kinase 1/cyclin B1	IC50	=	340.0	nM	6.47	Inhibition of human cdc2/cyclin B assessed as [32P] incorporation in histone H1 ...	9677190
Unchecked	IC50	=	2000.0	nM	5.7	Inhibition of Pho85p	18077363
Cyclin-dependent protein kinase PHO85	IC50	=	2000.0	nM	5.7	Inhibition of yeast W303 Pho85 phosphorylation assessed as [32P] incorporation i...	9677190
Unchecked	IC50	=	7000.0	nM	5.16	Inhibition of Cdc28p	18077363
Cyclin-dependent kinase 1	IC50	=	7000.0	nM	5.16	Inhibition of yeast W303 cdc28 phosphorylation assessed as [32P] incorporation i...	9677190
Tyrosine-protein kinase Mer	IC50	=	11000.0	nM	4.96	Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLP...	22662287
Tyrosine-protein kinase Mer	IC50	=	11300.0	nM	4.95	Inhibition of Mer kinase	22247788
Tyrosine-protein kinase Mer	IC50	=	11300.0	nM	4.95	Inhibition of MER (588 to 855) (unknown origin) by fluorescence assay	22749189
Tyrosine-protein kinase Mer	IC50	=	11300.0	nM	4.95	Inhibition of N-terminal His-tagged Mer kinase (588 to 855 residues) (unknown or...	27238842
Interferon-induced, double-stranded RNA-activated protein kinase	IC50	=	16000.0	nM	4.8	Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10...	21632247

PubMed	DOI	Target Context	# Activities
9677190	10.1126/science.281.5376.533	Saccharomyces cerevisiae	68
23398362	10.1042/bj20121418	Serine/threonine-protein kinase mTOR	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase Lck	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase HCK	4
23398362	10.1042/bj20121418	Insulin receptor	4
23398362	10.1042/bj20121418	Cyclin-dependent kinase 5/CDK5 activator 1	4
23398362	10.1042/bj20121418	cGMP-dependent protein kinase 1	4
23398362	10.1042/bj20121418	Insulin-like growth factor 1 receptor	4
23398362	10.1042/bj20121418	Protein kinase C beta type	4
18077363	10.1073/pnas.0708800104	Glycogen synthase kinase-3 beta	3
23398362	10.1042/bj20121418	Mitogen-activated protein kinase 10	2
23398362	10.1042/bj20121418	Casein kinase I isoform gamma-3	2
23398362	10.1042/bj20121418	Cyclin-dependent kinase 2/cyclin A	2
23398362	10.1042/bj20121418	Inhibitor of nuclear factor kappa-B kinase subunit alpha	2
23398362	10.1042/bj20121418	Serine/threonine-protein kinase 4	2
23398362	10.1042/bj20121418	Fibroblast growth factor receptor 3	2
23398362	10.1042/bj20121418	Ephrin type-A receptor 4	2
23398362	10.1042/bj20121418	Dual specificity mitogen-activated protein kinase kinase 1	2
23398362	10.1042/bj20121418	Aurora kinase A	2
18077363	10.1073/pnas.0708800104	Unchecked	2

Data from ChEMBL 36 via Core Engine