Compound Detail

CHEMBL83080

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL83080
Phase	Preclinical
Structure Type	MOL
InChI Key	SUHGRZPINGKYNV-HUUCEWRRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

271.3

MW (Da)

2.41

ALogP

HBA

HBD

75.7

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H17NO3
MW	271.32
Aromatic Rings	2
Heavy Atoms	20
NP-Likeness	1.23

Activity Summary

Ki 8 meas. best 6.11

EC50 4 meas. best 5.54

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serotonin 2 (5-HT2) receptor CHEMBL2093870	Ki	6.11	6.11	782.0	1
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	5.8	5.8	1590.0	1
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	5.6	5.6	2500.0	1
D(2) dopamine receptor CHEMBL339	EC50	5.54	5.54	2850.0	1
D(2) dopamine receptor CHEMBL339	Ki	5.34	5.34	4610.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	5.22	5.22	6060.0	1
D(1A) dopamine receptor CHEMBL265	Ki	5.14	5.14	7200.0	3
D(1A) dopamine receptor CHEMBL2056	EC50	5.07	5.07	8577.0	3

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serotonin 2 (5-HT2) receptor	Ki	=	782.0	nM	6.11	Binding affinity towards 5-hydroxytryptamine 2- receptor using [3H]ketanserin as...	1652023
5-hydroxytryptamine receptor 2C	Ki	=	1590.0	nM	5.8	Binding affinity towards 5-hydroxytryptamine 1C receptor using [125 I]-SCH23982 ...	1652023
Adrenergic receptor alpha-2	Ki	=	2500.0	nM	5.6	Binding affinity towards alpha-2 adrenergic receptor using [3H]rauwolscine as ra...	1652023
D(2) dopamine receptor	EC50	=	2850.0	nM	5.54	Concentration required to inhibit 50% dopamine receptor D2 in a cell free homoge...	1652023
D(2) dopamine receptor	Ki	=	4610.0	nM	5.34	Binding affinity using [3H]-spiperone radioligand competitive binding assay agai...	1652023
Adrenergic receptor alpha-1	Ki	=	6060.0	nM	5.22	Binding affinity towards alpha-1 adrenergic receptor using [3H]prazosin as radio...	1652023
D(1A) dopamine receptor	Ki	=	7200.0	nM	5.14	Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay o...	1652023
D(1A) dopamine receptor	Ki	=	7200.0	nM	5.14	Binding affinity was determined by measuring the ability to displace [125I]SCH-2...	1977907
D(1A) dopamine receptor	Ki	=	7200.0	nM	5.14	Binding affinity was determined by measuring the ability to displace [125I]SCH-2...	1977907
D(1A) dopamine receptor	EC50	=	8580.0	nM	5.07	Concentration required to inhibit 50% dopamine receptor D1 activity using cell f...	1652023
D(1A) dopamine receptor	EC50	=	8577.0	nM	5.07	Formation of cAMP on Dopamine receptor D1 in vitro in carp retina	1977907
D(1A) dopamine receptor	EC50	=	8577.0	nM	5.07	Formation of cAMP on Dopamine receptor D1 in vitro in carp retina	1977907

Literature References

PubMed	DOI	Target Context	# Activities
1977907	10.1021/jm00173a005	D(1A) dopamine receptor	6
1652023	10.1021/jm00112a034	D(1A) dopamine receptor	5
1977907	10.1021/jm00173a005	D(2) dopamine receptor	4
1652023	10.1021/jm00112a034	D(2) dopamine receptor	2
1652023	10.1021/jm00112a034	Rattus norvegicus	2
1977907	10.1021/jm00173a005	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