Compound Detail

CHEMBL1777958

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Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1777958
Phase	Preclinical
Structure Type	MOL
InChI Key	KOPYHSKMDVXZJU-KAYWLYCHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

538.7

MW (Da)

3.05

ALogP

HBA

HBD

98.8

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.66

Ki 3 meas. best 10.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B1 bradykinin receptor CHEMBL4308	Ki	10.0	9.8667	0.1	3
B1 bradykinin receptor CHEMBL4308	IC50	9.66	9.66	0.2	2
Oryctolagus cuniculus CHEMBL374	IC50	8.39	8.19	4.1	2
B1 bradykinin receptor CHEMBL4087	IC50	8.39	8.39	4.1	1

Parameter	Value	Units	Species
CL	123.33	mL.min-1.kg-1	Rattus norvegicus
CL	133.33	mL.min-1.kg-1	Mus musculus
CL	53.33	mL.min-1.kg-1	Oryctolagus cuniculus
CL	10.0	mL.min-1.kg-1	Macaca fascicularis
CL	30.0	mL.min-1.kg-1	Macaca mulatta
CL	63.33	mL.min-1.kg-1	Canis lupus familiaris
CL	123.33	mL.min-1.kg-1	Rattus norvegicus
CL	50.0	mL.min-1.g-1	Homo sapiens
F	6.0	%	Rattus norvegicus
F	6.0	%	Mus musculus
F	5.0	%	Oryctolagus cuniculus
F	17.0	%	Macaca fascicularis
F	23.0	%	Macaca mulatta
F	24.0	%	Canis lupus familiaris
F	6.0	%	Rattus norvegicus
Fu	0.28	-	Oryctolagus cuniculus
Fu	0.28	-	Oryctolagus cuniculus
T1/2	4.8	hr	Rattus norvegicus
T1/2	1.4	hr	Mus musculus
T1/2	2.4	hr	Oryctolagus cuniculus
T1/2	5.6	hr	Macaca fascicularis
T1/2	3.2	hr	Macaca mulatta
T1/2	4.6	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B1 bradykinin receptor	Ki	=	0.1	nM	10.0	Antagonist activity at human B1 receptor	21902230
B1 bradykinin receptor	Ki	=	0.16	nM	9.8	Antagonist activity at human bradykinin B1 receptor	21514825
B1 bradykinin receptor	Ki	=	0.16	nM	9.8	Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/a...	22197141
B1 bradykinin receptor	IC50	=	0.22	nM	9.66	Antagonist activity at human bradykinin B1 receptor expressed in CHO cells asses...	21514825
B1 bradykinin receptor	IC50	=	0.22	nM	9.66	Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin...	22197141
Oryctolagus cuniculus	IC50	=	4.1	nM	8.39	Antagonist activity at human bradykinin B1 receptor in sc dosed rabbit assessed ...	21514825
B1 bradykinin receptor	IC50	=	4.1	nM	8.39	Inhibition of rabbit B1 receptor by cellular calcium flux assay	21902230
Oryctolagus cuniculus	IC50	=	10.3	nM	7.99	Antihypertensive activity in sc dosed rabbit assessed as reduction in DAK-induce...	21902230

PubMed	DOI	Target Context	# Activities
21514825	10.1016/j.bmcl.2011.03.115	Oryctolagus cuniculus	6
21514825	10.1016/j.bmcl.2011.03.115	Rattus norvegicus	4
21514825	10.1016/j.bmcl.2011.03.115	Mus musculus	4
21514825	10.1016/j.bmcl.2011.03.115	Cynomolgus monkey	4
21514825	10.1016/j.bmcl.2011.03.115	Rhesus monkey	4
21514825	10.1016/j.bmcl.2011.03.115	Canis familiaris	4
21514825	10.1016/j.bmcl.2011.03.115	B1 bradykinin receptor	3
22197141	10.1016/j.bmcl.2011.11.112	B1 bradykinin receptor	2
21902230	10.1021/jm200808v	Rattus norvegicus	2
21902230	10.1021/jm200808v	B1 bradykinin receptor	2
21514825	10.1016/j.bmcl.2011.03.115	Plasma	2
21514825	10.1016/j.bmcl.2011.03.115	Cytochrome P450 3A4	2
21902230	10.1021/jm200808v	Plasma	1
21902230	10.1021/jm200808v	Oryctolagus cuniculus	1
21902230	10.1021/jm200808v	Unchecked	1
22197141	10.1016/j.bmcl.2011.11.112	Liver microsomes	1
21514825	10.1016/j.bmcl.2011.03.115	Liver microsomes	1

Data from ChEMBL 36 via Core Engine