Compound Detail

CHEMBL254500

ERGOLINE

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CN1C[C@H](C(=O)N2CCN(c3cccc(=O)n3C)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL254500
Name	ERGOLINE
Phase	Preclinical
Structure Type	MOL
InChI Key	AWFDCTXCTHGORH-HGHGUNKESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

524.5

MW (Da)

2.94

ALogP

HBA

HBD

64.6

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 12 meas. best 9.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Somatostatin receptor type 1 CHEMBL4652	Kd	9.69	9.69	0.2	1
Somatostatin receptor type 1 CHEMBL1917	Kd	8.76	8.76	1.7	1
5-hydroxytryptamine receptor 1A CHEMBL214	Kd	7.3	7.3	50.1	2
D(2) dopamine receptor CHEMBL217	Kd	7.25	7.25	56.2	2
D(4) dopamine receptor CHEMBL219	Kd	6.91	6.91	123.0	1
Somatostatin receptor type 3 CHEMBL2028	Kd	5.53	5.53	2951.2	1
Somatostatin receptor type 4 CHEMBL1853	Kd	5.31	5.31	4897.8	1
Somatostatin receptor type 2 CHEMBL1804	Kd	4.91	4.91	12302.7	1
Somatostatin receptor type 2 CHEMBL2978	Kd	4.71	4.71	19498.5	1
Somatostatin receptor type 5 CHEMBL1792	Kd	4.25	4.25	56234.1	1

Parameter	Value	Units	Species
F	87.0	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Somatostatin receptor type 1	Kd	=	0.2042	nM	9.69	Displacement of [125I]SRIF14 from sst1 receptor in rat cortex	18162395
Somatostatin receptor type 1	Kd	=	1.738	nM	8.76	Binding affinity to human recombinant sst1 receptor	18162395
5-hydroxytryptamine receptor 1A	Kd	=	50.12	nM	7.3	Binding affinity to human 5HT1A receptor	18162395
5-hydroxytryptamine receptor 1A	Kd	=	50.12	nM	7.3	Binding affinity to 5HT1A receptor	19208473
D(2) dopamine receptor	Kd	=	56.23	nM	7.25	Binding affinity to human dopamine D2 receptor	18162395
D(2) dopamine receptor	Kd	=	56.23	nM	7.25	Binding affinity to dopamine D2 receptor	19208473
D(4) dopamine receptor	Kd	=	123.03	nM	6.91	Binding affinity to human dopamine D4 receptor	18162395
Somatostatin receptor type 3	Kd	=	2951.21	nM	5.53	Binding affinity to human recombinant sst3 receptor	18162395
Somatostatin receptor type 4	Kd	=	4897.79	nM	5.31	Binding affinity to human recombinant sst4 receptor	18162395
Somatostatin receptor type 2	Kd	=	12302.69	nM	4.91	Binding affinity to human recombinant sst2 receptor	18162395
Somatostatin receptor type 2	Kd	=	19498.45	nM	4.71	Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex	18162395
Somatostatin receptor type 5	Kd	=	56234.13	nM	4.25	Binding affinity to human recombinant sst5 receptor	18162395

PubMed	DOI	Target Context	# Activities
18162395	10.1016/j.bmcl.2007.12.030	Somatostatin receptor type 1	4
18162395	10.1016/j.bmcl.2007.12.030	Unchecked	4
18162395	10.1016/j.bmcl.2007.12.030	Somatostatin receptor type 2	2
18162395	10.1016/j.bmcl.2007.12.030	Somatostatin receptor type 3	1
18162395	10.1016/j.bmcl.2007.12.030	Somatostatin receptor type 4	1
18162395	10.1016/j.bmcl.2007.12.030	Somatostatin receptor type 5	1
18162395	10.1016/j.bmcl.2007.12.030	D(2) dopamine receptor	1
18162395	10.1016/j.bmcl.2007.12.030	D(4) dopamine receptor	1
18162395	10.1016/j.bmcl.2007.12.030	5-hydroxytryptamine receptor 1A	1
18162395	10.1016/j.bmcl.2007.12.030	Rattus norvegicus	1
19208473	10.1016/j.bmcl.2009.01.072	D(2) dopamine receptor	1
19208473	10.1016/j.bmcl.2009.01.072	5-hydroxytryptamine receptor 1A	1

Data from ChEMBL 36 via Core Engine