Compound Detail

CHEMBL11706

BMS-248360

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CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CN2CCC(C)(C)C2=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL11706
Name	BMS-248360
Phase	Preclinical
Structure Type	MOL
InChI Key	NBDFXMDYBLSGLX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

659.9

MW (Da)

6.76

ALogP

HBA

HBD

125.2

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 8.72

IC50 2 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Endothelin-1 receptor CHEMBL252	Ki	8.72	8.715	1.9	4
Endothelin-1 receptor CHEMBL252	IC50	8.7	8.7	2.0	1
Angiotensin II receptor (AT-1) type-1 CHEMBL2094250	Ki	8.22	8.22	6.0	1
Type-1 angiotensin II receptor CHEMBL227	IC50	8.22	8.22	6.0	1
Type-1 angiotensin II receptor B CHEMBL263	Ki	8.22	8.22	6.0	1
Type-1 angiotensin II receptor CHEMBL227	Ki	8.0	8.0	10.0	3

Parameter	Value	Units	Species
AUC	32992.5	ng.hr.mL-1	-
AUC	12537.15	ng.hr.mL-1	-
CL	3.8	mL.min-1.kg-1	-
Cmax	3100.0	nM	Rattus norvegicus
F	38.0	%	-
MRT	6.4	hr	Rattus norvegicus
MRT	5.0	hr	Rattus norvegicus
T1/2	5.5	hr	Rattus norvegicus
T1/2	3.0	hr	Rattus norvegicus
Tmax	0.7	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Endothelin-1 receptor	Ki	=	1.9	nM	8.72	Compound was evaluated for its binding affinity towards human Endothelin A recep...	12190306
Endothelin-1 receptor	Ki	=	1.9	nM	8.72	Inhibitory concentration against endothelin receptor type A	16220969
Endothelin-1 receptor	Ki	=	1.9	nM	8.72	Binding affinity at endothelin receptor subtype A	22750010
Endothelin-1 receptor	IC50	=	2.0	nM	8.7	Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in C...	-
Endothelin-1 receptor	Ki	=	2.0	nM	8.7	Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the pre...	12643919
Type-1 angiotensin II receptor	IC50	=	6.0	nM	8.22	Displacement of 125I-labeled Sar1-Ile8-angiotensin II from human AT1 receptor in...	-
Angiotensin II receptor (AT-1) type-1	Ki	=	6.0	nM	8.22	Binding affinity towards Angiotensin II receptor, type 1 in rat aortic smooth mu...	12643919
Type-1 angiotensin II receptor B	Ki	=	6.0	nM	8.22	Compound was evaluated for its binding affinity towards rat Angiotensin II recep...	12190306
Type-1 angiotensin II receptor	Ki	=	10.0	nM	8.0	Compound was evaluated for its binding affinity towards human Angiotensin II rec...	12190306
Type-1 angiotensin II receptor	Ki	=	10.0	nM	8.0	Inhibitory concentration against angiotensin II receptor, type 1	16220969
Type-1 angiotensin II receptor	Ki	=	10.0	nM	8.0	Binding affinity at type 1 angiotensin 2 receptor	22750010

PubMed	DOI	Target Context	# Activities
12190306	10.1021/jm020138n	Rattus norvegicus	11
12190306	10.1021/jm020138n	ADMET	4
12643919	10.1016/s0960-894x(03)00018-0	Rattus norvegicus	2
15634011	10.1021/jm049548x	Angiotensin II receptor (AT-1) type-1	1
-	10.1039/C4MD00499J	Endothelin-1 receptor	1
-	10.1039/C4MD00499J	Type-1 angiotensin II receptor	1
22750010	10.1016/j.bmc.2012.06.011	Endothelin-1 receptor	1
22750010	10.1016/j.bmc.2012.06.011	Type-1 angiotensin II receptor	1
16220969	10.1021/jm058225d	Type-1 angiotensin II receptor	1
16220969	10.1021/jm058225d	Endothelin-1 receptor	1
15634011	10.1021/jm049548x	Caco-2	1
15634011	10.1021/jm049548x	Endothelin-1 receptor	1
12190306	10.1021/jm020138n	Endothelin-1 receptor	1
12190306	10.1021/jm020138n	Type-1 angiotensin II receptor	1
12190306	10.1021/jm020138n	Type-1 angiotensin II receptor B	1
12643919	10.1016/s0960-894x(03)00018-0	Endothelin-1 receptor	1
12643919	10.1016/s0960-894x(03)00018-0	Angiotensin II receptor (AT-1) type-1	1

Data from ChEMBL 36 via Core Engine