Compound Detail

CHEMBL239698

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C1NC(=O)c2c1c1c3cc(O)ccc3[nH]c1c1cccn21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL239698
Phase	Preclinical
Structure Type	MOL
InChI Key	NYLUTJXGPIFQKK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.3

MW (Da)

2.16

ALogP

HBA

HBD

86.6

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase Chk1 CHEMBL4630	IC50	7.8	7.8	16.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508	IC50	6.7	6.7	200.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	6.58	6.58	260.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	6.38	6.38	420.0	1
Unchecked CHEMBL612545	IC50	5.96	5.96	1100.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.58	5.58	2600.0	1
L1210 CHEMBL386	IC50	5.35	5.35	4500.0	1
DU-145 CHEMBL613508	IC50	4.82	4.82	15100.0	1
A549 CHEMBL392	IC50	4.79	4.79	16100.0	1
HT-29 CHEMBL384	IC50	4.56	4.56	27800.0	1
B16-F10 CHEMBL612656	IC50	4.03	4.03	93000.0	1
LoVo CHEMBL614721	IC50	4.0	4.0	99000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase Chk1	IC50	=	16.0	nM	7.8	Inhibition of human Chk1	17582773
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	200.0	nM	6.7	Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli usi...	22809559
Dual specificity protein kinase CLK1	IC50	=	260.0	nM	6.58	Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli usi...	22809559
Glycogen synthase kinase-3	IC50	=	420.0	nM	6.38	Inhibition of porcine brain GSK3alpha/beta using GS1 as substrate	22809559
Unchecked	IC50	=	1100.0	nM	5.96	Inhibition of porcine brain CK1delta/epsilon using CKS peptide as substrate	22809559
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	2600.0	nM	5.58	Inhibition of human recombinant CDK5/p25	22809559
L1210	IC50	=	4500.0	nM	5.35	Antiproliferative activity against mouse L1210 cells after 4 hrs by microculture...	17582773
DU-145	IC50	=	15100.0	nM	4.82	Antiproliferative activity against human DU145 cells after 4 hrs by microculture...	17582773
A549	IC50	=	16100.0	nM	4.79	Antiproliferative activity against human A549 cells after 4 hrs by microculture ...	17582773
HT-29	IC50	=	27800.0	nM	4.56	Antiproliferative activity against human HT29 cells after 4 hrs by microculture ...	17582773
B16-F10	IC50	=	93000.0	nM	4.03	Cytotoxicity against mouse B16F10 cells after 72 hrs by MTT assay	22809559
LoVo	IC50	=	99000.0	nM	4.0	Cytotoxicity against human LoVo cells after 72 hrs by MTT assay	22809559

PubMed	DOI	Target Context	# Activities
22809559	10.1016/j.ejmech.2012.06.012	NON-PROTEIN TARGET	3
17582773	10.1016/j.bmc.2007.05.073	Serine/threonine-protein kinase Chk1	2
22809559	10.1016/j.ejmech.2012.06.012	LoVo	1
22809559	10.1016/j.ejmech.2012.06.012	Glycogen synthase kinase-3	1
22809559	10.1016/j.ejmech.2012.06.012	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
22809559	10.1016/j.ejmech.2012.06.012	Dual specificity protein kinase CLK1	1
22809559	10.1016/j.ejmech.2012.06.012	Unchecked	1
22809559	10.1016/j.ejmech.2012.06.012	Cyclin-dependent kinase 5/CDK5 activator 1	1
22809559	10.1016/j.ejmech.2012.06.012	B16-F10	1
22809559	10.1016/j.ejmech.2012.06.012	PC-3	1
22809559	10.1016/j.ejmech.2012.06.012	MCF7	1
22809559	10.1016/j.ejmech.2012.06.012	A549	1
17582773	10.1016/j.bmc.2007.05.073	Proto-oncogene tyrosine-protein kinase Src	1
17582773	10.1016/j.bmc.2007.05.073	HT-29	1
17582773	10.1016/j.bmc.2007.05.073	A549	1
17582773	10.1016/j.bmc.2007.05.073	DU-145	1
17582773	10.1016/j.bmc.2007.05.073	L1210	1

Data from ChEMBL 36 via Core Engine