Compound Detail

CHEMBL1945039

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COc1ccccc1CNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1945039
Phase	Preclinical
Structure Type	MOL
InChI Key	VKCKAMBPNXKGHL-QFIPXVFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

479.6

MW (Da)

3.46

ALogP

HBA

HBD

106.6

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 9.3

IC50 4 meas. best 8.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-2 adrenergic receptor CHEMBL5414	EC50	9.3	9.3	0.5	1
Beta-2 adrenergic receptor CHEMBL210	EC50	9.2	9.2	0.6	1
Beta-2 adrenergic receptor CHEMBL210	IC50	8.2	8.2	6.3	1
Beta-1 adrenergic receptor CHEMBL213	IC50	7.3	7.3	50.1	1
Beta-1 adrenergic receptor CHEMBL213	EC50	7.2	7.2	63.1	1
Alpha-1D adrenergic receptor CHEMBL223	EC50	6.9	6.9	125.9	1
Alpha-1D adrenergic receptor CHEMBL223	IC50	6.7	6.7	199.5	1
D(2) dopamine receptor CHEMBL217	EC50	6.6	6.6	251.2	1
D(2) dopamine receptor CHEMBL217	IC50	6.0	6.0	1000.0	1

Parameter	Value	Units	Species
CL	20.0	mL.min-1.kg-1	Rattus norvegicus
F	2.0	%	Rattus norvegicus
F	2.0	%	Canis lupus familiaris
T1/2	14.0	hr	Rattus norvegicus
T1/2	48.0	hr	Canis lupus familiaris
Vd	22.0	L.kg-1	Rattus norvegicus

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 beta2 adrenoceptor in guinea pig trachea assessed as reducti...	22079756
Beta-2 adrenergic receptor	EC50	=	0.631	nM	9.2	Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as...	22079756
Beta-2 adrenergic receptor	IC50	=	6.31	nM	8.2	Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenocept...	22079756
Beta-1 adrenergic receptor	IC50	=	50.12	nM	7.3	Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor	22079756
Beta-1 adrenergic receptor	EC50	=	63.1	nM	7.2	Binding affinity to beta1 adrenoceptor expressed in CHO cells by cAMP accumulati...	22079756
Alpha-1D adrenergic receptor	EC50	=	125.89	nM	6.9	Binding affinity to Alpha-1D adrenoceptor expressed in HEK cells by calcium flux...	22079756
Alpha-1D adrenergic receptor	IC50	=	199.53	nM	6.7	Displacement of radiolabeled Prazosin from alpha1D adrenoceptor	22079756
D(2) dopamine receptor	EC50	=	251.19	nM	6.6	Binding affinity to dopamine D2 receptor expressed in HEK cells by GTPgammaS bin...	22079756
D(2) dopamine receptor	IC50	=	1000.0	nM	6.0	Displacement of radiolabeled spiperone from dopamine D2 receptor	22079756

PubMed	DOI	Target Context	# Activities
22079756	10.1016/j.bmcl.2011.10.049	Beta-2 adrenergic receptor	5
22079756	10.1016/j.bmcl.2011.10.049	Rattus norvegicus	4
22079756	10.1016/j.bmcl.2011.10.049	Beta-1 adrenergic receptor	3
22079756	10.1016/j.bmcl.2011.10.049	Alpha-1D adrenergic receptor	3
22079756	10.1016/j.bmcl.2011.10.049	D(2) dopamine receptor	3
22079756	10.1016/j.bmcl.2011.10.049	Canis familiaris	2
22079756	10.1016/j.bmcl.2011.10.049	Cavia porcellus	1
22079756	10.1016/j.bmcl.2011.10.049	Voltage-gated inwardly rectifying potassium channel KCNH2	1
22079756	10.1016/j.bmcl.2011.10.049	ADMET	1
22079756	10.1016/j.bmcl.2011.10.049	No relevant target	1

Data from ChEMBL 36 via Core Engine