Compound Detail

CHEMBL315468

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NC[C@@H]1OC(c2ccccc2)Cc2c1ccc(O)c2O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL315468
Phase	Preclinical
Structure Type	MOL
InChI Key	SUHGRZPINGKYNV-LOACHALJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

271.3

MW (Da)

2.41

ALogP

HBA

HBD

75.7

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 8.52

EC50 3 meas. best 8.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(1A) dopamine receptor CHEMBL2056	EC50	8.68	8.68	2.1	1
D(1A) dopamine receptor CHEMBL265	Ki	8.52	8.52	3.0	1
D(1A) dopamine receptor CHEMBL265	EC50	8.15	8.15	7.1	1
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	6.91	6.91	122.0	1
D(2) dopamine receptor CHEMBL339	Ki	6.11	6.11	776.0	1
Serotonin 2 (5-HT2) receptor CHEMBL2093870	Ki	6.02	6.02	960.0	1
D(2) dopamine receptor CHEMBL339	EC50	5.41	5.41	3910.0	1
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	5.03	5.03	9300.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	4.97	4.97	10800.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	4.74	4.74	18100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(1A) dopamine receptor	EC50	=	2.1	nM	8.68	Concentration required to inhibit 50% dopamine receptor D1 activity using cell f...	1652023
D(1A) dopamine receptor	Ki	=	3.0	nM	8.52	Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay o...	1652023
D(1A) dopamine receptor	EC50	=	7.1	nM	8.15	Inhibition of Dopamine receptor D1 activity by functional cyclase assay using ce...	1652023
Adrenergic receptor alpha-2	Ki	=	122.0	nM	6.91	Binding affinity towards alpha-2 adrenergic receptor using [3H]rauwolscine as ra...	1652023
D(2) dopamine receptor	Ki	=	776.0	nM	6.11	Binding affinity using [3H]-spiperone radioligand competitive binding assay agai...	1652023
Serotonin 2 (5-HT2) receptor	Ki	=	960.0	nM	6.02	Binding affinity towards 5-hydroxytryptamine 2- receptor using [3H]ketanserin as...	1652023
D(2) dopamine receptor	EC50	=	3910.0	nM	5.41	Concentration required to inhibit 50% dopamine receptor D2 in a cell free homoge...	1652023
5-hydroxytryptamine receptor 2C	Ki	=	9300.0	nM	5.03	Binding affinity towards 5-hydroxytryptamine 1C receptor using [125 I]-SCH23982 ...	1652023
Adrenergic receptor alpha-1	Ki	=	10800.0	nM	4.97	Binding affinity towards alpha-1 adrenergic receptor using [3H]prazosin as radio...	1652023
5-hydroxytryptamine receptor 1A	Ki	=	18100.0	nM	4.74	Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as ...	1652023

PubMed	DOI	Target Context	# Activities
1652023	10.1021/jm00112a034	Rattus norvegicus	6
1652023	10.1021/jm00112a034	D(1A) dopamine receptor	5
1652023	10.1021/jm00112a034	D(2) dopamine receptor	2
1652023	10.1021/jm00112a034	Unchecked	1
1652023	10.1021/jm00112a034	Adrenergic receptor alpha-1	1
1652023	10.1021/jm00112a034	Adrenergic receptor alpha-2	1
1652023	10.1021/jm00112a034	Beta-1 adrenergic receptor	1
1652023	10.1021/jm00112a034	5-hydroxytryptamine receptor 1A	1
1652023	10.1021/jm00112a034	5-hydroxytryptamine receptor 2C	1
1652023	10.1021/jm00112a034	Serotonin 2 (5-HT2) receptor	1

Data from ChEMBL 36 via Core Engine