Compound Detail

CHEMBL86771

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Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL86771
Phase	Preclinical
Structure Type	MOL
InChI Key	FBMQNRKSAWNXBT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

238.2

MW (Da)

1.63

ALogP

HBA

HBD

86.2

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 13 meas. best 6.48

Ki 1 meas. best 6.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Ki	6.5	6.5	320.0	1
Casein kinase I isoform delta CHEMBL2828	IC50	6.48	6.48	330.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	5.97	5.97	1060.0	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	IC50	5.48	5.48	3300.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	5.44	5.44	3600.0	1
Casein kinase I isoform alpha CHEMBL2793	IC50	5.4	5.4	4000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.84	4.45	14400.0	2
Unchecked CHEMBL612545	IC50	4.75	4.75	18000.0	1
Tyrosine-protein kinase Fgr CHEMBL4454	IC50	4.62	4.62	24000.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	4.61	4.61	24700.0	1
Casein kinase I isoform gamma-1 CHEMBL2426	IC50	4.47	4.47	34000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	320.0	nM	6.5	Inhibition of human adenosine 2A receptor	20095623
Casein kinase I isoform delta	IC50	=	330.0	nM	6.48	Inhibition of CK1delta	18799313
Amine oxidase [flavin-containing] A	IC50	=	1060.0	nM	5.97	Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI inse...	34915314
Homeodomain-interacting protein kinase 2	IC50	=	3300.0	nM	5.48	Inhibition of HIPK2	18799313
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	3600.0	nM	5.44	Inhibition of DYRK1a	18799313
Casein kinase I isoform alpha	IC50	=	4000.0	nM	5.4	Inhibition of CK1alpha	18799313
NON-PROTEIN TARGET	IC50	=	14400.0	nM	4.84	Cytotoxicity against human ovarian carcinoma cells after 48 hrs	18799313
Unchecked	IC50	=	18000.0	nM	4.75	Inhibition of CK2	18799313
Tyrosine-protein kinase Fgr	IC50	=	24000.0	nM	4.62	Inhibition of Fgr	18799313
Serine/threonine-protein kinase pim-1	IC50	=	24700.0	nM	4.61	Inhibition of PIM1	18799313
Casein kinase I isoform gamma-1	IC50	=	34000.0	nM	4.47	Inhibition of CK1gamma1	18799313
NON-PROTEIN TARGET	IC50	=	87900.0	nM	4.06	Cytotoxicity against cisplatin-resistant human C13 cells after 48 hrs	18799313

PubMed	DOI	Target Context	# Activities
17689076	10.1016/j.bmcl.2006.12.071	Escherichia coli	3
17689076	10.1016/j.bmcl.2006.12.071	Proteus vulgaris	3
17689076	10.1016/j.bmcl.2006.12.071	Proteus mirabilis	3
17689076	10.1016/j.bmcl.2006.12.071	Pseudomonas aeruginosa	3
20095623	10.1021/jm901647p	Adenosine receptor A2a	3
11128637	10.1016/s0960-894x(00)00530-8	Glutamate NMDA receptor	2
490545	10.1021/jm00195a002	P388	2
18799313	10.1016/j.bmcl.2008.08.072	Unchecked	2
18799313	10.1016/j.bmcl.2008.08.072	NON-PROTEIN TARGET	2
34915314	10.1016/j.bmc.2021.116558	Amine oxidase [flavin-containing] B	1
18799313	10.1016/j.bmcl.2008.08.072	ALK tyrosine kinase receptor	1
18799313	10.1016/j.bmcl.2008.08.072	Tyrosine-protein kinase Fgr	1
18799313	10.1016/j.bmcl.2008.08.072	Tyrosine-protein kinase SYK	1
18799313	10.1016/j.bmcl.2008.08.072	Tyrosine-protein kinase Lyn	1
18799313	10.1016/j.bmcl.2008.08.072	Tyrosine-protein kinase CSK	1
18799313	10.1016/j.bmcl.2008.08.072	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
18799313	10.1016/j.bmcl.2008.08.072	Serine/threonine-protein kinase pim-1	1
18799313	10.1016/j.bmcl.2008.08.072	Homeodomain-interacting protein kinase 2	1
18799313	10.1016/j.bmcl.2008.08.072	Casein kinase I isoform alpha	1
18799313	10.1016/j.bmcl.2008.08.072	Casein kinase I isoform gamma-1	1

Data from ChEMBL 36 via Core Engine