Compound Detail

CHEMBL100714

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COc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL100714
Phase	Preclinical
Structure Type	MOL
InChI Key	CCHZXKUIBPNVKD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

341.4

MW (Da)

3.41

ALogP

HBA

HBD

74.7

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	5.82	5.82	1500.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.55	5.55	2800.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	5.52	5.52	3000.0	1
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	5.42	5.275	3790.0	2
Platelet-derived growth factor receptor beta CHEMBL4125	IC50	5.35	5.35	4500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK1	IC50	=	1500.0	nM	5.82	Inhibition of human recombinant GST-fused CLK1 expressed in Escherichia coli usi...	24530227
Epidermal growth factor receptor	IC50	=	2800.0	nM	5.55	Inhibition of epidermal growth factor receptor (EGF-R) autophosphorylation in A4...	-
Glycogen synthase kinase-3	IC50	=	3000.0	nM	5.52	Inhibition of GSK3 alpha/beta in pig brain using YRRAAVPPSPSLSRHSSPHQpSEDEEE as ...	24530227
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	3790.0	nM	5.42	Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A acc...	24184213
Platelet-derived growth factor receptor beta	IC50	=	4500.0	nM	5.35	Inhibition of PDGF-BB induced PDGF-B receptor autophosphorylation in rat mesangi...	-
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	7380.0	nM	5.13	Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accu...	24184213

PubMed	DOI	Target Context	# Activities
24184213	10.1016/j.bmc.2013.10.007	Broad substrate specificity ATP-binding cassette transporter ABCG2	2
-	10.1016/S0960-894X(97)10117-2	Platelet-derived growth factor receptor beta	1
-	10.1016/S0960-894X(97)10117-2	Epidermal growth factor receptor	1
24530227	10.1016/j.bmc.2014.01.044	Dual specificity protein kinase CLK1	1
24530227	10.1016/j.bmc.2014.01.044	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
24530227	10.1016/j.bmc.2014.01.044	Unchecked	1
24530227	10.1016/j.bmc.2014.01.044	Glycogen synthase kinase-3	1
24530227	10.1016/j.bmc.2014.01.044	Cyclin-dependent kinase 5/CDK5 activator 1	1

Data from ChEMBL 36 via Core Engine