Compound Detail

CHEMBL283013

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CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@H]1c1ccccc1C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL283013
Phase	Preclinical
Structure Type	MOL
InChI Key	YTMCTWONBYRCCU-UESPBHMZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

356.3

MW (Da)

4.19

ALogP

HBA

HBD

85.0

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 5.18

EC50 2 meas. best 7.34

IC50 2 meas. best 4.8

Kd 1 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL1940	Kd	7.75	7.75	18.0	1
Oryctolagus cuniculus CHEMBL374	EC50	7.34	7.34	46.0	1
Adenosine receptor A1 CHEMBL318	Ki	5.18	5.18	6660.0	2
Cavia porcellus CHEMBL369	IC50	4.8	4.8	16000.0	1
Oryctolagus cuniculus CHEMBL374	IC50	4.77	4.77	17100.0	1
Adenosine receptor A3 CHEMBL256	Ki	4.63	4.63	23500.0	2
Transient receptor potential cation channel subfamily A member 1 CHEMBL1075310	EC50	4.38	4.38	41500.0	1
Adenosine receptor A2a CHEMBL302	Ki	4.06	4.06	86300.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Voltage-dependent L-type calcium channel subunit alpha-1C	Kd	=	18.0	nM	7.75	Displacement of [3H]nitrendipine from dihydropyridine receptor of guinea pig myo...	7837222
Oryctolagus cuniculus	EC50	=	46.0	nM	7.34	In vitro contraction of rabbit aorta strips.	7837222
Adenosine receptor A1	Ki	=	6660.0	nM	5.18	Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane	10447949
Adenosine receptor A1	Ki	=	6660.0	nM	5.18	Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membra...	8709132
Cavia porcellus	IC50	=	16000.0	nM	4.8	In vitro for smooth muscle calcium channel antagonist activity	10498219
Oryctolagus cuniculus	IC50	=	17100.0	nM	4.77	In vitro inhibition of potassium-induced contractions in rabbit aorta strips.	7837222
Adenosine receptor A3	Ki	=	23500.0	nM	4.63	Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells	10447949
Adenosine receptor A3	Ki	=	23500.0	nM	4.63	Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in...	8709132
Transient receptor potential cation channel subfamily A member 1	EC50	=	41500.0	nM	4.38	Agonist activity at mouse TRPA1 channel expressed in CHO cells assessed as incre...	20356305
Adenosine receptor A2a	Ki	=	86300.0	nM	4.06	Displacement of [3H]CGS-21680 from Adenosine A2A receptor of rat striatal membra...	10447949
Adenosine receptor A2a	Ki	=	86300.0	nM	4.06	Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striata...	8709132

PubMed	DOI	Target Context	# Activities
10498219	10.1016/s0960-894x(99)00445-x	Cavia porcellus	2
7837222	10.1021/jm00001a017	Oryctolagus cuniculus	2
18809334	10.1016/j.bmc.2008.08.048	Transient receptor potential cation channel subfamily V member 1	2
10447949	10.1021/jm980688e	Adenosine receptor A1	1
10447949	10.1021/jm980688e	Adenosine receptor A2a	1
10447949	10.1021/jm980688e	Adenosine receptor A3	1
8709132	10.1021/jm9600205	Adenosine receptor A1	1
8709132	10.1021/jm9600205	Adenosine receptor A2a	1
8709132	10.1021/jm9600205	Adenosine receptor A3	1
7837222	10.1021/jm00001a017	Voltage-dependent L-type calcium channel subunit alpha-1C	1
20356305	10.1021/jm100062h	Transient receptor potential cation channel subfamily A member 1	1

Data from ChEMBL 36 via Core Engine