Compound Detail

CHEMBL1076624

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COc1ccc(C[C@H](C)CN2C[C@@H]3CCCC[C@@H]3[C@H](C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)C2)cn1.O=C(O)/C=C/C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1076624
Phase	Preclinical
Structure Type	MOL
InChI Key	SCJCAKLZCWCCCO-HTCZGZADSA-N
Parent Compound	CHEMBL1198948
Active Moiety	CHEMBL1198948

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

526.7

MW (Da)

4.63

ALogP

HBA

HBD

48.9

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 11 meas. best 8.31

IC50 1 meas. best 5.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Somatostatin receptor type 3 CHEMBL2238	Kd	8.31	8.31	4.9	1
Somatostatin receptor type 3 CHEMBL2028	Kd	8.15	8.15	7.1	1
Somatostatin receptor type 2 CHEMBL2978	Kd	6.94	6.94	114.8	1
Somatostatin receptor type 4 CHEMBL1853	Kd	6.83	6.83	147.9	1
5-hydroxytryptamine receptor 2C CHEMBL225	Kd	6.37	6.37	426.6	1
Somatostatin receptor type 1 CHEMBL4652	Kd	6.23	6.23	588.8	1
Alpha-1A adrenergic receptor CHEMBL229	Kd	6.16	6.16	691.8	1
D(2) dopamine receptor CHEMBL217	Kd	6.13	6.13	741.3	1
Somatostatin receptor type 5 CHEMBL1792	Kd	5.95	5.95	1122.0	1
Somatostatin receptor type 1 CHEMBL1917	Kd	5.69	5.69	2041.7	1
Somatostatin receptor type 2 CHEMBL1804	Kd	5.34	5.34	4570.9	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.19	5.19	6500.0	1

Parameter	Value	Units	Species
F	15.0	%	Mus musculus
F	21.0	%	Rattus norvegicus
T1/2	1.5	hr	Mus musculus
T1/2	5.6	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Somatostatin receptor type 3	Kd	=	4.898	nM	8.31	Displacement of [125I]SRIF-28 from mouse recombinant SST3 receptor	20137944
Somatostatin receptor type 3	Kd	=	7.079	nM	8.15	Binding affinity to human SST3 receptor	20137944
Somatostatin receptor type 2	Kd	=	114.82	nM	6.94	Displacement of [125I]SRIF-14 from rat cortex membrane SST2 receptor	20137944
Somatostatin receptor type 4	Kd	=	147.91	nM	6.83	Binding affinity to human SST4 receptor	20137944
5-hydroxytryptamine receptor 2C	Kd	=	426.58	nM	6.37	Binding affinity to 5HT2C receptor	20137944
Somatostatin receptor type 1	Kd	=	588.84	nM	6.23	Displacement of [125I]SRIF-14 from rat cortex membrane SST1 receptor	20137944
Alpha-1A adrenergic receptor	Kd	=	691.83	nM	6.16	Binding affinity to Alpha-1A adrenergic receptor	20137944
D(2) dopamine receptor	Kd	=	741.31	nM	6.13	Binding affinity to dopamine D2 receptor	20137944
Somatostatin receptor type 5	Kd	=	1122.02	nM	5.95	Binding affinity to human SST5 receptor	20137944
Somatostatin receptor type 1	Kd	=	2041.74	nM	5.69	Binding affinity to human SST1 receptor	20137944
Somatostatin receptor type 2	Kd	=	4570.88	nM	5.34	Binding affinity to human SST2 receptor	20137944
Cytochrome P450 2D6	IC50	=	6500.0	nM	5.19	Inhibition of CYP2D6	20137944

PubMed	DOI	Target Context	# Activities
20137944	10.1016/j.bmcl.2010.01.063	Unchecked	4
20137944	10.1016/j.bmcl.2010.01.063	Somatostatin receptor type 3	3
20137944	10.1016/j.bmcl.2010.01.063	ADMET	3
20137944	10.1016/j.bmcl.2010.01.063	Somatostatin receptor type 2	2
20137944	10.1016/j.bmcl.2010.01.063	Somatostatin receptor type 1	2
20137944	10.1016/j.bmcl.2010.01.063	Mus musculus	2
20137944	10.1016/j.bmcl.2010.01.063	Rattus norvegicus	2
20137944	10.1016/j.bmcl.2010.01.063	V79	2
20137944	10.1016/j.bmcl.2010.01.063	Somatostatin receptor type 5	1
20137944	10.1016/j.bmcl.2010.01.063	Somatostatin receptor type 4	1
20137944	10.1016/j.bmcl.2010.01.063	5-hydroxytryptamine receptor 2C	1
20137944	10.1016/j.bmcl.2010.01.063	Alpha-1A adrenergic receptor	1
20137944	10.1016/j.bmcl.2010.01.063	D(2) dopamine receptor	1
20137944	10.1016/j.bmcl.2010.01.063	Cytochrome P450 2D6	1

Data from ChEMBL 36 via Core Engine