Compound Detail

CHEMBL294747

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COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL294747
Phase	Preclinical
Structure Type	MOL
InChI Key	JARNORYOPMINDY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

485.6

MW (Da)

4.90

ALogP

HBA

HBD

61.9

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 11 meas. best 9.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(3) dopamine receptor CHEMBL234	Ki	9.5	9.4967	0.3	3
Unchecked CHEMBL612545	Ki	9.5	9.5	0.3	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	8.5	8.5	3.2	1
5-hydroxytryptamine receptor 1A CHEMBL3737	Ki	8.5	8.5	3.2	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	7.9	7.9	12.6	1
D(2) dopamine receptor CHEMBL217	Ki	7.4	7.4	39.8	2
D(4) dopamine receptor CHEMBL219	Ki	7.2	7.2	63.1	1
D(1A) dopamine receptor CHEMBL265	Ki	6.4	6.4	398.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(3) dopamine receptor	Ki	=	0.3162	nM	9.5	Binding affinity towards Chinese hamster ovary cells transfected with human D3 r...	-
D(3) dopamine receptor	Ki	=	0.3162	nM	9.5	Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in...	-
Unchecked	Ki	=	0.3162	nM	9.5	Binding affinity towards dopamine receptor D3 was determined	15808487
D(3) dopamine receptor	Ki	=	0.32	nM	9.49	Binding affinity to dopamine D3 receptor	21273071
5-hydroxytryptamine receptor 1A	Ki	=	3.162	nM	8.5	Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in ...	-
5-hydroxytryptamine receptor 1A	Ki	=	3.162	nM	8.5	Ability to displace [125I]iodosulpiride from 5-hydroxytryptamine 1A receptor	-
Adrenergic receptor alpha-1	Ki	=	12.59	nM	7.9	Binding affinity towards Alpha-1 adrenergic receptor using [3H]prazosin in rat h...	-
D(2) dopamine receptor	Ki	=	39.81	nM	7.4	Binding affinity towards mouse LtK- cells transfected with human D2 receptor usi...	-
D(2) dopamine receptor	Ki	=	39.81	nM	7.4	Displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in...	-
D(4) dopamine receptor	Ki	=	63.1	nM	7.2	Binding affinity towards Dopamine D4 receptor	-
D(1A) dopamine receptor	Ki	=	398.11	nM	6.4	Binding affinity towards D1 receptor using [3H]-SCH- 23390 in rat striatal tissu...	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.1016/0960-894X(95)00011-H	Adrenergic receptor alpha-1	2
-	10.1016/0960-894X(95)00011-H	Rattus norvegicus	2
-	10.1016/S0960-894X(97)00350-8	D(3) dopamine receptor	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
21273071	10.1016/j.bmcl.2010.12.083	D(3) dopamine receptor	1
21273071	10.1016/j.bmcl.2010.12.083	Unchecked	1
15808487	10.1016/j.bmcl.2005.02.012	Unchecked	1
-	10.1016/S0960-894X(97)00350-8	5-hydroxytryptamine receptor 1A	1
-	10.1016/S0960-894X(97)00350-8	D(2) dopamine receptor	1
-	10.1016/0960-894X(95)00011-H	D(3) dopamine receptor	1
-	10.1016/0960-894X(95)00011-H	Adenosine receptor A2b	1
-	10.1016/0960-894X(95)00011-H	5-hydroxytryptamine receptor 2A	1
-	10.1016/0960-894X(95)00011-H	Serotonin 3 (5-HT3) receptor	1
-	10.1016/0960-894X(95)00011-H	D(4) dopamine receptor	1
-	10.1016/0960-894X(95)00011-H	5-hydroxytryptamine receptor 1A	1
-	10.1016/0960-894X(95)00011-H	D(1A) dopamine receptor	1
-	10.1016/0960-894X(95)00011-H	D(2) dopamine receptor	1

Data from ChEMBL 36 via Core Engine