Compound Detail

CHEMBL274447

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CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2C(=O)O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL274447
Phase	Preclinical
Structure Type	MOL
InChI Key	UUPNFNCKGJOLQE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

398.9

MW (Da)

4.78

ALogP

HBA

HBD

75.3

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H23ClN2O3
MW	398.89
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-0.74

Activity Summary

IC50 20 meas. best 7.0

Kd 3 meas. best 7.1

Ki 2 meas. best 7.0

EC50 1 meas. best 5.57

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Oryctolagus cuniculus CHEMBL374	Kd	7.1	7.1	79.4	2
Angiotensin II receptor (AT-1) type-1 CHEMBL2094250	IC50	7.0	6.2	99.0	3
Angiotensin II receptor (AT-1) type-1 CHEMBL2094250	Ki	7.0	7.0	99.0	1
Oryctolagus cuniculus CHEMBL374	IC50	6.92	6.92	120.0	1
Angiotensin II receptor CHEMBL2094256	Kd	6.9	6.9	125.9	1
Angiotensin II receptor CHEMBL2094112	IC50	6.77	6.616	170.0	5
Type-2 angiotensin II receptor CHEMBL4607	IC50	6.7	6.7	200.0	1
Angiotensin II receptor CHEMBL2094256	IC50	6.64	6.48	230.0	2
Type-1 angiotensin II receptor CHEMBL3948	IC50	6.64	6.64	230.0	1
Type-1 angiotensin II receptor B CHEMBL263	IC50	6.52	6.49	300.0	2
Angiotensin II receptor CHEMBL2094112	Ki	6.46	6.46	350.0	1
Type-1 angiotensin II receptor CHEMBL1671613	IC50	6.37	6.37	430.0	1
Type-1 angiotensin II receptor CHEMBL3374	IC50	6.31	6.31	490.0	2
Type-1 angiotensin II receptor CHEMBL3374	EC50	5.57	5.57	2700.0	1
Type-2 angiotensin II receptor CHEMBL257	IC50	5.48	5.48	3300.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Oryctolagus cuniculus	Kd	=	79.43	nM	7.1	The compound was tested for antagonism of AII-induced contraction of rabbit aort...	1875338
Oryctolagus cuniculus	Kd	=	79.43	nM	7.1	Compound was evaluated for antagonism of angiotensin II induced contraction of r...	8421274
Angiotensin II receptor (AT-1) type-1	IC50	=	99.0	nM	7.0	Inhibitory concentration that gives 50% displacement of specific binding at labe...	12593652
Angiotensin II receptor (AT-1) type-1	Ki	=	99.0	nM	7.0	Displacement of [3H]angiotensin II from Angiotensin II type 1 receptor in rat ad...	7490730
Oryctolagus cuniculus	IC50	=	120.0	nM	6.92	In vitro antagonist activity was determined by the ability to antagonize the con...	-
Angiotensin II receptor	Kd	=	125.89	nM	6.9	Tested for the antagonism of AII-induced contraction in rabbit endothelium-denud...	7966154
Angiotensin II receptor	IC50	=	170.0	nM	6.77	Ability to displace [125I]-labeled angiotensin II from its receptor of a rat ute...	1875338
Type-2 angiotensin II receptor	IC50	=	200.0	nM	6.7	Antagonist activity at angiotensin 2 receptor	21413808
Angiotensin II receptor	IC50	=	230.0	nM	6.64	Inhibition of specific binding of [3H]angiotensin II (2 nM) to rat adrenal corti...	-
Angiotensin II receptor	IC50	=	230.0	nM	6.64	Inhibition of radioligand [3H]angiotensin II binding to angiotensin II receptor ...	1875348
Type-1 angiotensin II receptor	IC50	=	230.0	nM	6.64	Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II recepto...	8496939
Angiotensin II receptor (AT-1) type-1	IC50	=	230.0	nM	6.64	Inhibitory activity against Angiotensin II receptor type 1 in rat adrenal membra...	8576904
Angiotensin II receptor	IC50	=	230.0	nM	6.64	Compound was evaluated for 50% inhibitory concentration against angiotensin II r...	-
Angiotensin II receptor	IC50	=	280.0	nM	6.55	Ability to displace [125I]-labeled angiotensin II from its receptor of a rat ute...	1875338
Type-1 angiotensin II receptor B	IC50	=	300.0	nM	6.52	Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.	8510101
Angiotensin II receptor	IC50	=	330.0	nM	6.48	Ability to displace [125I]-labeled angiotensin II from its receptor of a rat ute...	1875338
Type-1 angiotensin II receptor B	IC50	=	350.0	nM	6.46	Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor...	8258826
Angiotensin II receptor	Ki	=	350.0	nM	6.46	Tested for the binding affinity using radioligand [125I]-Sar1 Ile8-AII in the ra...	7966154
Type-1 angiotensin II receptor	IC50	=	430.0	nM	6.37	In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea ...	1433210
Angiotensin II receptor	IC50	=	480.0	nM	6.32	Concentration required for 50% displacement of the specifically bound [3-[125I]-...	1548677

Literature References

PubMed	DOI	Target Context	# Activities
1875338	10.1021/jm00112a015	Angiotensin II receptor	3
1875348	10.1021/jm00112a031	Rattus norvegicus	2
7966154	10.1021/jm00049a012	Angiotensin II receptor	2
12593652	10.1021/jm021032v	Angiotensin II receptor (AT-1) type-1	2
8510101	10.1021/jm00064a007	Type-1 angiotensin II receptor B	1
8258826	10.1021/jm00077a007	Type-1 angiotensin II receptor B	1
21413808	10.1021/jm1013693	Type-2 angiotensin II receptor	1
7490730	10.1021/jm00024a008	Angiotensin II receptor (AT-1) type-1	1
-	10.1016/S0960-894X(01)81143-4	Angiotensin II receptor	1
-	10.1016/S0960-894X(01)81143-4	Rattus norvegicus	1
-	10.1016/S0960-894X(01)81143-4	Type-1 angiotensin II receptor	1
8568823	10.1021/jm950450f	Angiotensin II receptor	1
8568823	10.1021/jm950450f	Type-1 angiotensin II receptor	1
8421274	10.1021/jm00053a013	Type-1 angiotensin II receptor B	1
1875338	10.1021/jm00112a015	Oryctolagus cuniculus	1
7490730	10.1021/jm00024a008	Angiotensin II receptor	1
1433210	10.1021/jm00100a007	Type-1 angiotensin II receptor	1
1548677	10.1021/jm00083a011	Angiotensin II receptor	1
7490730	10.1021/jm00024a008	Rattus norvegicus	1
8421274	10.1021/jm00053a013	Oryctolagus cuniculus	1

Data from ChEMBL 36 via Core Engine