Compound Detail

CHEMBL1099207

Enter ChEMBL ID:

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

CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1099207
Phase	Preclinical
Structure Type	MOL
InChI Key	ITAOFSSOVNYZCS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

374.4

MW (Da)

2.96

ALogP

HBA

HBD

107.8

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 10.34

Ki 4 meas. best 5.6

Kd 1 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Voltage-gated L-type calcium channel CHEMBL2095229	IC50	10.34	10.34	0.0	1
Unchecked CHEMBL612545	Kd	6.3	6.3	501.2	1
Adenosine receptor A3 CHEMBL256	Ki	5.6	5.6	2510.0	1
Adenosine receptor A1 CHEMBL318	Ki	5.48	5.48	3340.0	1
Adenosine receptor A2a CHEMBL302	Ki	4.74	4.74	18200.0	1
Oligo-1,6-glucosidase IMA1 CHEMBL5848	Ki	4.6	4.6	25000.0	1
Oligo-1,6-glucosidase IMA1 CHEMBL5848	IC50	4.46	4.46	35000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Voltage-gated L-type calcium channel	IC50	=	0.046	nM	10.34	Inhibition of [3H]nitrendipine binding to L-type calcium channel of guinea pig i...	2840498
Unchecked	Kd	=	501.19	nM	6.3	Potentiation of forskolin-induced CFTR deltaF508 mutant expressed in FRT cells c...	22889557
Adenosine receptor A3	Ki	=	2510.0	nM	5.6	Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in...	8709132
Adenosine receptor A1	Ki	=	3340.0	nM	5.48	Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membra...	8709132
Adenosine receptor A2a	Ki	=	18200.0	nM	4.74	Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striata...	8709132
Oligo-1,6-glucosidase IMA1	Ki	=	25000.0	nM	4.6	Non-competitive inhibition of Saccharomyces cerevisiae alpha-glucosidase using p...	25817770
Oligo-1,6-glucosidase IMA1	IC50	=	35000.0	nM	4.46	Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alp...	25817770

PubMed	DOI	Target Context	# Activities
25817770	10.1016/j.ejmech.2015.03.018	Oligo-1,6-glucosidase IMA1	4
22901391	10.1016/j.bmcl.2012.05.003	Escherichia coli	3
22901391	10.1016/j.bmcl.2012.05.003	Klebsiella pneumoniae	3
22901391	10.1016/j.bmcl.2012.05.003	Citrobacter koseri	1
25817770	10.1016/j.ejmech.2015.03.018	3T3	1
22901391	10.1016/j.bmcl.2012.05.003	Streptococcus pyogenes	1
22901391	10.1016/j.bmcl.2012.05.003	Bacillus subtilis	1
22901391	10.1016/j.bmcl.2012.05.003	Enterococcus faecalis	1
22901391	10.1016/j.bmcl.2012.05.003	Staphylococcus aureus	1
22901391	10.1016/j.bmcl.2012.05.003	Pseudomonas aeruginosa	1
22901391	10.1016/j.bmcl.2012.05.003	Shigella dysenteriae	1
22901391	10.1016/j.bmcl.2012.05.003	Salmonella typhi	1
2840498	10.1021/jm00403a002	Voltage-gated L-type calcium channel	1
22889557	10.1016/j.ejmech.2012.07.017	Voltage-gated L-type calcium channel	1
22889557	10.1016/j.ejmech.2012.07.017	Unchecked	1
20382537	10.1016/j.bmc.2010.03.038	Voltage-dependent L-type calcium channel subunit alpha-1C	1
20382537	10.1016/j.bmc.2010.03.038	Voltage-dependent L-type calcium channel subunit alpha-1D	1
20382537	10.1016/j.bmc.2010.03.038	Unchecked	1
8709132	10.1021/jm9600205	Adenosine receptor A3	1
8709132	10.1021/jm9600205	Adenosine receptor A2a	1

Data from ChEMBL 36 via Core Engine