Compound Detail

CHEMBL1835856

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CC(=O)O.CCNC(=O)Nc1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1835856
Phase	Preclinical
Structure Type	MOL
InChI Key	GMGFBZOGVWBXCB-YCBFMBTMSA-N
Parent Compound	CHEMBL1852565
Active Moiety	CHEMBL1852565

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

501.7

MW (Da)

4.25

ALogP

HBA

HBD

123.1

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 9.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-2 adrenergic receptor CHEMBL210	EC50	9.3	9.3	0.5	1
Beta-3 adrenergic receptor CHEMBL246	EC50	7.9	7.9	12.6	1
Beta-1 adrenergic receptor CHEMBL213	EC50	7.5	7.5	31.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-2 adrenergic receptor	EC50	=	0.5012	nM	9.3	Agonist activity at human beta2 receptor expressed in CHO cells assessed as cAMP...	21925889
Beta-3 adrenergic receptor	EC50	=	12.59	nM	7.9	Agonist activity at human beta3 receptor expressed in CHO cells assessed as cAMP...	21925889
Beta-1 adrenergic receptor	EC50	=	31.62	nM	7.5	Agonist activity at human beta1 receptor expressed in CHO cells assessed as cAMP...	21925889

PubMed	DOI	Target Context	# Activities
21925889	10.1016/j.bmc.2011.08.043	Beta-2 adrenergic receptor	2
21925889	10.1016/j.bmc.2011.08.043	Beta-1 adrenergic receptor	1
21925889	10.1016/j.bmc.2011.08.043	Beta-3 adrenergic receptor	1
21925889	10.1016/j.bmc.2011.08.043	Liver microsomes	1

Data from ChEMBL 36 via Core Engine