Compound Detail

CHEMBL25438

PD-156707 SODIUM

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COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL25438
Name	PD-156707 SODIUM
Phase	Preclinical
Structure Type	MOL
InChI Key	ZLHQEGFYBMZQGM-RKVLWQGQSA-M
Parent Compound	CHEMBL1204799
Active Moiety	CHEMBL1204799

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

506.5

MW (Da)

4.41

ALogP

HBA

HBD

109.8

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 9.77

IC50 4 meas. best 9.51

Kd 2 meas. best 7.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Endothelin-1 receptor CHEMBL252	Ki	9.77	9.6533	0.2	3
Endothelin-1 receptor CHEMBL252	IC50	9.51	9.51	0.3	1
Endothelin-1 receptor CHEMBL4566	IC50	8.89	8.89	1.3	1
Endothelin-1 receptor CHEMBL252	Kd	7.6	7.6	25.1	1
Rattus norvegicus CHEMBL376	Kd	7.6	7.6	25.1	1
Endothelin receptor type B CHEMBL1785	Ki	6.86	6.86	139.0	2
Endothelin receptor type B CHEMBL3949	IC50	6.47	6.47	340.0	1
Endothelin receptor type B CHEMBL1785	IC50	6.38	6.38	417.0	1

Parameter	Value	Units	Species
F	41.0	%	Rattus norvegicus
T1/2	1.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Endothelin-1 receptor	Ki	=	0.17	nM	9.77	Tested for binding affinity for human Endothelin A receptor by measuring its abi...	9703472
Endothelin-1 receptor	Ki	=	0.17	nM	9.77	Binding affinity to ETA receptor (unknown origin) assessed as inhibition constan...	10082200
Endothelin-1 receptor	IC50	=	0.31	nM	9.51	Antagonistic activity against human Endothelin A receptor expressed in LtK	7731010
Endothelin-1 receptor	Ki	=	0.38	nM	9.42	Displacement of [125I]endhothelin-1 from human ETA receptor stably expressed in ...	10082200
Endothelin-1 receptor	IC50	=	1.3	nM	8.89	In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes En...	9873432
Endothelin-1 receptor	Kd	=	25.12	nM	7.6	pA2 value towards endothelin receptor A was determined as functional ETA antagon...	9871621
Rattus norvegicus	Kd	=	25.12	nM	7.6	Compound was evaluated for the functional assay performed by obtaining ET-1 conc...	9873432
Endothelin receptor type B	Ki	=	139.0	nM	6.86	Tested for binding affinity for human Endothelin B receptor by measuring its abi...	9703472
Endothelin receptor type B	Ki	=	139.0	nM	6.86	Binding affinity to ETB receptor (unknown origin) assessed as inhibition constan...	10082200
Endothelin receptor type B	IC50	=	340.0	nM	6.47	In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner ...	9873432
Endothelin receptor type B	IC50	=	417.0	nM	6.38	Tested for antagonistic activity against Endothelin B receptor in the humans (CH...	7731010

PubMed	DOI	Target Context	# Activities
10082200	10.1016/s0014-2999(98)00891-7	Endothelin-1 receptor	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
9873432	10.1016/s0960-894x(98)00301-1	Endothelin receptor type B	1
10082200	10.1016/s0014-2999(98)00891-7	Endothelin receptor type B	1
10082200	10.1016/s0014-2999(98)00891-7	Unchecked	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
9873432	10.1016/s0960-894x(98)00301-1	Oryctolagus cuniculus	1
9873432	10.1016/s0960-894x(98)00301-1	Rattus norvegicus	1
7731010	10.1021/jm00008a002	Endothelin-1 receptor	1
9873432	10.1016/s0960-894x(98)00301-1	Endothelin-1 receptor	1
10377221	10.1021/jm980504w	No relevant target	1
9871621	10.1016/s0960-894x(97)10151-2	Endothelin-1 receptor	1
9703472	10.1021/jm980217s	ADMET	1
9703472	10.1021/jm980217s	Rattus norvegicus	1
9703472	10.1021/jm980217s	Endothelin receptor type B	1
9703472	10.1021/jm980217s	Endothelin-1 receptor	1
7731010	10.1021/jm00008a002	Endothelin receptor type B	1

Data from ChEMBL 36 via Core Engine