Compound Detail

CHEMBL251541

OBELIN

Enter ChEMBL ID:

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

COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL251541
Name	OBELIN
Phase	Preclinical
Structure Type	MOL
InChI Key	INULNSAIIZKOQE-YOSAUDMPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

464.6

MW (Da)

2.99

ALogP

HBA

HBD

79.2

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 13 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Somatostatin receptor type 1 CHEMBL4652	Kd	9.15	9.15	0.7	2
D(4) dopamine receptor CHEMBL219	Kd	8.3	8.3	5.0	2
Somatostatin receptor type 1 CHEMBL1917	Kd	7.99	7.99	10.2	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Kd	6.95	6.95	112.2	1
Beta-1 adrenergic receptor CHEMBL213	Kd	6.65	6.65	223.9	1
Somatostatin receptor type 5 CHEMBL1792	Kd	5.75	5.75	1778.3	1
Somatostatin receptor type 2 CHEMBL2978	Kd	5.11	5.11	7762.5	2
Somatostatin receptor type 3 CHEMBL2028	Kd	5.06	5.06	8709.6	1
Somatostatin receptor type 4 CHEMBL1853	Kd	4.82	4.82	15135.6	1
Somatostatin receptor type 2 CHEMBL1804	Kd	4.44	4.44	36307.8	1

Parameter	Value	Units	Species
CL	5.0	ml/min	Rattus norvegicus
F	35.0	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Somatostatin receptor type 1	Kd	=	0.7079	nM	9.15	Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane	17507221
Somatostatin receptor type 1	Kd	=	0.7079	nM	9.15	Displacement of [125I]SRIF14 from rat sst1 receptor from rat brain cortex membra...	17512199
D(4) dopamine receptor	Kd	=	5.012	nM	8.3	Binding affinity to human dopamine D4 receptor	17507221
D(4) dopamine receptor	Kd	=	5.012	nM	8.3	Binding affinity to dopamine D4 receptor	19208473
Somatostatin receptor type 1	Kd	=	10.23	nM	7.99	Binding affinity to human recombinant sst1 receptor	17507221
5-hydroxytryptamine receptor 1D	Kd	=	112.2	nM	6.95	Binding affinity to human 5HT1D receptor	17507221
Beta-1 adrenergic receptor	Kd	=	223.87	nM	6.65	Binding affinity to human adrenergic beta-1 receptor	17507221
Somatostatin receptor type 5	Kd	=	1778.28	nM	5.75	Binding affinity to human recombinant sst5 receptor	17507221
Somatostatin receptor type 2	Kd	=	7762.47	nM	5.11	Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane	17507221
Somatostatin receptor type 2	Kd	=	7762.47	nM	5.11	Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membra...	17512199
Somatostatin receptor type 3	Kd	=	8709.64	nM	5.06	Binding affinity to human recombinant sst3 receptor	17507221
Somatostatin receptor type 4	Kd	=	15135.61	nM	4.82	Binding affinity to human recombinant sst4 receptor	17507221
Somatostatin receptor type 2	Kd	=	36307.81	nM	4.44	Binding affinity to human recombinant sst2 receptor	17507221

PubMed	DOI	Target Context	# Activities
17507221	10.1016/j.bmcl.2007.04.086	Somatostatin receptor type 1	3
17512199	10.1016/j.bmcl.2007.04.078	Rattus norvegicus	3
17507221	10.1016/j.bmcl.2007.04.086	Somatostatin receptor type 2	2
17507221	10.1016/j.bmcl.2007.04.086	Somatostatin receptor type 3	1
17507221	10.1016/j.bmcl.2007.04.086	Somatostatin receptor type 4	1
17507221	10.1016/j.bmcl.2007.04.086	Somatostatin receptor type 5	1
17507221	10.1016/j.bmcl.2007.04.086	D(4) dopamine receptor	1
17507221	10.1016/j.bmcl.2007.04.086	5-hydroxytryptamine receptor 1D	1
17507221	10.1016/j.bmcl.2007.04.086	Beta-1 adrenergic receptor	1
17512199	10.1016/j.bmcl.2007.04.078	Somatostatin receptor type 1	1
17512199	10.1016/j.bmcl.2007.04.078	Somatostatin receptor type 2	1
17512199	10.1016/j.bmcl.2007.04.078	Unchecked	1
17512199	10.1016/j.bmcl.2007.04.078	Nucleic Acid	1
19208473	10.1016/j.bmcl.2009.01.072	D(4) dopamine receptor	1

Data from ChEMBL 36 via Core Engine