Compound Detail

CHEMBL291143

Enter ChEMBL ID:

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

NC[C@@H]1O[C@H](C23CC4CC(CC(C4)C2)C3)Cc2c1ccc(O)c2O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL291143
Phase	Preclinical
Structure Type	MOL
InChI Key	QLJOSZATCBCBDR-DFKUFRTHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

329.4

MW (Da)

3.26

ALogP

HBA

HBD

75.7

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 8.41

EC50 3 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(1A) dopamine receptor CHEMBL2056	EC50	8.52	8.52	3.0	1
D(1A) dopamine receptor CHEMBL5067	Ki	8.41	8.41	3.9	1
D(1A) dopamine receptor CHEMBL265	EC50	8.29	8.29	5.1	1
D(1) dopamine receptor CHEMBL2368	EC50	8.09	8.09	8.2	1
D(1A) dopamine receptor CHEMBL2056	Ki	7.68	7.68	21.0	1
D(1A) dopamine receptor CHEMBL265	Ki	7.52	7.52	30.0	1
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	5.89	5.89	1300.0	1
D(2) dopamine receptor CHEMBL217	Ki	5.81	5.81	1550.0	1
D(2) dopamine receptor CHEMBL339	Ki	5.75	5.75	1800.0	1
Unchecked CHEMBL612545	Ki	5.73	5.73	1860.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(1A) dopamine receptor	EC50	=	3.0	nM	8.52	Adenylate cyclase assay carried out in LTK cells transfected with human Dopamine...	7658429
D(1A) dopamine receptor	Ki	=	3.9	nM	8.41	Displacement of [3H]SCH-23390 from porcine striatum dopamine D1 receptor incubat...	33310287
D(1A) dopamine receptor	EC50	=	5.1	nM	8.29	Effective concentration was determined for the adenylate cyclase activity in rat...	8568818
D(1) dopamine receptor	EC50	=	8.2	nM	8.09	Ability to stimulate the Dopamine receptor D1 like was assayed by measuring cAMP...	9171869
D(1A) dopamine receptor	Ki	=	21.0	nM	7.68	Binding affinity against cloned human Dopamine receptor D1 using [125I]-SCH 2398...	7658429
D(1A) dopamine receptor	Ki	=	30.0	nM	7.52	In vitro binding affinity against Dopamine receptor D1 like from rat caudate mem...	9171869
Adrenergic receptor alpha-2	Ki	=	1300.0	nM	5.89	In vitro binding affinity against adrenergic Alpha-2 adrenergic receptor from ra...	9171869
D(2) dopamine receptor	Ki	=	1550.0	nM	5.81	Binding affinity against cloned human Dopamine receptor D2 using [3H]spiperone a...	7658429
D(2) dopamine receptor	Ki	=	1800.0	nM	5.75	In vitro binding affinity against Dopamine receptor D2 like from rat caudate mem...	9171869
Unchecked	Ki	=	1860.0	nM	5.73	Displacement of [3H]SCH-23390 from porcine striatum dopamine D2 receptor incubat...	33310287

PubMed	DOI	Target Context	# Activities
7658429	10.1021/jm00018a002	D(1A) dopamine receptor	3
7658429	10.1021/jm00018a002	D(2) dopamine receptor	3
9171869	10.1021/jm970038v	D(1) dopamine receptor	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
8568818	10.1021/jm9502100	D(1A) dopamine receptor	2
31532644	10.1021/acs.jmedchem.9b01234	Mus musculus	2
8568818	10.1021/jm9502100	D(2) dopamine receptor	1
33310287	10.1016/j.ejmech.2020.113073	Unchecked	1
33310287	10.1016/j.ejmech.2020.113073	D(1A) dopamine receptor	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
30431269	10.1021/acs.jmedchem.8b01622	D(1A) dopamine receptor	1
8568818	10.1021/jm9502100	Rattus norvegicus	1
9171869	10.1021/jm970038v	D(1A) dopamine receptor	1
9171869	10.1021/jm970038v	Unchecked	1
9171869	10.1021/jm970038v	Dopamine receptors; D1 & D2	1
9171869	10.1021/jm970038v	Adrenergic receptor alpha-2	1
9171869	10.1021/jm970038v	D(2) dopamine receptor	1

Data from ChEMBL 36 via Core Engine