Compound Detail

CHEMBL1082832

Enter ChEMBL ID:

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

COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1082832
Phase	Preclinical
Structure Type	MOL
InChI Key	ZFLWDHHVRRZMEI-UHFFFAOYSA-N

NCG-C00025209-02

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

356.3

MW (Da)

3.35

ALogP

HBA

HBD

81.5

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 7 meas. best 7.82

IC50 4 meas. best 6.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
GH3 CHEMBL614571	EC50	7.82	7.82	15.0	1
Rattus norvegicus CHEMBL376	EC50	7.75	7.26	18.0	2
Cavia porcellus CHEMBL369	IC50	6.64	5.72	230.0	2
Cavia porcellus CHEMBL369	EC50	6.11	5.9767	770.0	3
Plasmodium falciparum CHEMBL364	IC50	5.0	5.0	10000.0	2
Transient receptor potential cation channel subfamily A member 1 CHEMBL1075310	EC50	4.49	4.49	32700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
GH3	EC50	=	15.0	nM	7.82	Tested for 45 [Ca2+] uptake in rat pituitary growth hormone3 (GH3) cells	7692047
Rattus norvegicus	EC50	=	18.0	nM	7.75	Capacity to increase [Ca2+] entry into the vascular smooth muscle was evaluated ...	15115410
Rattus norvegicus	EC50	=	170.0	nM	6.77	Positive inotropic activity on rat papillary muscle electrically stimulated by u...	15115410
Cavia porcellus	IC50	=	230.0	nM	6.64	Calcium channel agonist activity in guinea pig ileum longitudinal smooth muscle ...	7543577
Cavia porcellus	EC50	=	770.0	nM	6.11	Calcium channel agonist activity in guinea pig left atrium (GPLA) at 10e-7 M	7543577
Cavia porcellus	EC50	=	770.0	nM	6.11	Compound was tested for calcium channel agonistic activity, causing a 50% increa...	9484501
Cavia porcellus	EC50	=	1950.0	nM	5.71	Tested for the force increase in guinea pig atria	7692047
Plasmodium falciparum	IC50	=	10000.0	nM	5.0	Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	10000.0	nM	5.0	Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g...	19734910
Cavia porcellus	IC50	=	16000.0	nM	4.8	In vitro calcium channel modulating activity in guinea pig ileum longitudinal sm...	11831908
Transient receptor potential cation channel subfamily A member 1	EC50	=	32700.0	nM	4.49	Agonist activity at mouse TRPA1 channel expressed in CHO cells assessed as incre...	20356305

PubMed	DOI	Target Context	# Activities
21802798	10.1016/j.ejmech.2011.07.018	NON-PROTEIN TARGET	20
2066997	10.1021/jm00111a047	Oryctolagus cuniculus	12
18024584	10.1073/pnas.0709695104	H4	11
10377225	10.1021/jm981114c	Voltage-gated L-type calcium channel	6
1377748	10.1021/jm00091a008	Rattus norvegicus	5
1377748	10.1021/jm00091a008	Oryctolagus cuniculus	4
15115410	10.1021/jm031109v	Rattus norvegicus	3
18391949	10.1038/nchembio.79	SK-N-MC	3
21802798	10.1016/j.ejmech.2011.07.018	Molecular identity unknown	3
7692047	10.1021/jm00071a004	Cavia porcellus	2
18391949	10.1038/nchembio.79	Danio rerio	2
19734910	10.1038/nchembio.215	Plasmodium falciparum	2
18391949	10.1038/nchembio.79	PC-12	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
7543577	10.1021/jm00015a007	Cavia porcellus	2
7692047	10.1021/jm00071a004	GH3	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
10377225	10.1021/jm981114c	ADMET	2
10212128	10.1021/jm980623b	Voltage-gated L-type calcium channel	1
15115410	10.1021/jm031109v	Voltage-gated L-type calcium channel	1

Data from ChEMBL 36 via Core Engine