Compound Detail

CHEMBL32590

Enter ChEMBL ID:

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

C[C@H](Cc1ccc2c(c1)OC(C(=O)[O-])(C(=O)[O-])O2)NC[C@H](O)c1cccc(Cl)c1.[Na+].[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL32590
Phase	Preclinical
Structure Type	MOL
InChI Key	FUZBPOHHSBDTJQ-CFOQQKEYSA-L
Parent Compound	CHEMBL1204876
Active Moiety	CHEMBL1204876

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

421.8

MW (Da)

2.23

ALogP

HBA

HBD

125.3

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 8.52

IC50 4 meas. best 5.01

Ki 2 meas. best 4.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-3 adrenergic receptor CHEMBL4031	EC50	8.52	8.06	3.0	2
Beta-3 adrenergic receptor CHEMBL246	EC50	6.66	6.3	220.0	2
Beta-2 adrenergic receptor CHEMBL3754	IC50	5.01	5.01	9772.4	1
Beta-3 adrenergic receptor CHEMBL246	Ki	4.7	4.7	20000.0	1
Beta-1 adrenergic receptor CHEMBL3252	IC50	4.52	4.52	30000.0	1
Beta-2 adrenergic receptor CHEMBL210	Ki	4.1	4.1	79200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-3 adrenergic receptor	EC50	=	3.0	nM	8.52	In vitro beta-adrenergic activity against beta-3 adrenergic receptor in rat epid...	1354264
Beta-3 adrenergic receptor	EC50	=	25.12	nM	7.6	Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to p...	11311067
Beta-3 adrenergic receptor	EC50	=	220.0	nM	6.66	Agonist activity at Homo sapiens (human) beta3 adrenoreceptor	21170122
Beta-3 adrenergic receptor	EC50	=	1150.0	nM	5.94	Agonistic activity as cAMP accumulation in CHO cells expressing human beta-3-and...	11277513
Beta-2 adrenergic receptor	IC50	=	9772.37	nM	5.01	Agonistic activity towards beta-2 adrenoceptor. Mean concentration required to p...	11311067
Beta-3 adrenergic receptor	Ki	=	20000.0	nM	4.7	Compound was evaluated for its binding affinity to CHO cells expressing the clon...	11714605
Beta-1 adrenergic receptor	IC50	=	30000.0	nM	4.52	In vitro beta-adrenergic activity against beta-1 adrenergic receptor by the inhi...	1354264
Beta-2 adrenergic receptor	Ki	=	79200.0	nM	4.1	Inhibition of I-iodocyanopindolol binding to human beta 2 adrenergic receptors	11311069

PubMed	DOI	Target Context	# Activities
11277513	10.1016/s0960-894x(01)00063-4	Beta-2 adrenergic receptor	2
11277513	10.1016/s0960-894x(01)00063-4	Beta-1 adrenergic receptor	2
11277513	10.1016/s0960-894x(01)00063-4	Beta-3 adrenergic receptor	2
11311067	10.1021/jm000455z	Unchecked	2
1354264	10.1021/jm00094a025	Beta-1 adrenergic receptor	2
11311067	10.1021/jm000455z	Beta-3 adrenergic receptor	2
11714605	10.1016/s0960-894x(01)00628-x	Beta-3 adrenergic receptor	2
10450954	10.1016/s0960-894x(99)00316-9	Beta-3 adrenergic receptor	2
21170122	10.1007/s00044-009-9257-x	Beta-3 adrenergic receptor	1
11311067	10.1021/jm000455z	Beta-2 adrenergic receptor	1
11311067	10.1021/jm000455z	Beta-1 adrenergic receptor	1
10450954	10.1016/s0960-894x(99)00316-9	No relevant target	1
10450954	10.1016/s0960-894x(99)00316-9	Rattus norvegicus	1
11714605	10.1016/s0960-894x(01)00628-x	Beta-2 adrenergic receptor and beta-3 adrenergic receptor	1
11714605	10.1016/s0960-894x(01)00628-x	Adrenergic receptor beta; ADRB1 & ADRB3	1
11311069	10.1021/jm000544b	Beta-2 adrenergic receptor	1
11311069	10.1021/jm000544b	Beta-1 adrenergic receptor	1
1354264	10.1021/jm00094a025	Beta-2 adrenergic receptor	1
1354264	10.1021/jm00094a025	Adrenergic receptor alpha-1	1
1354264	10.1021/jm00094a025	Beta-3 adrenergic receptor	1

Data from ChEMBL 36 via Core Engine