Compound Detail

CHEMBL5195355

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Cc1cccc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5195355
Phase	Preclinical
Structure Type	MOL
InChI Key	UTCVPVMMHVQGPZ-SFHVURJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

412.5

MW (Da)

4.15

ALogP

HBA

HBD

94.6

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 7 meas. best 9.44

IC50 3 meas. best 5.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Somatostatin receptor type 2 CHEMBL2978	EC50	9.44	9.42	0.4	2
Somatostatin receptor type 5 CHEMBL1792	EC50	9.43	9.415	0.4	2
Somatostatin receptor type 4 CHEMBL1853	EC50	8.2	8.2	6.3	1
Somatostatin receptor type 3 CHEMBL2028	EC50	7.4	7.4	39.8	1
Somatostatin receptor type 2 CHEMBL1804	EC50	6.4	6.4	398.1	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.68	5.68	2100.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.12	5.06	7500.0	2

Parameter	Value	Units	Species
AUC	951.0	ng.hr.mL-1	Rattus norvegicus
AUC	4661.0	ng.hr.mL-1	Canis lupus familiaris
CL	2.0	mL.min-1.g-1	Homo sapiens
CL	2.0	mL.min-1.g-1	Rattus norvegicus
CL	4.0	mL.min-1.g-1	Canis lupus familiaris
CL	94.3	mL.min-1.g-1	Macaca mulatta
CL	58.0	mL.min-1.kg-1	Rattus norvegicus
CL	11.4	mL.min-1.kg-1	Canis lupus familiaris
Cmax	189.1	nM	Rattus norvegicus
Cmax	785.51	nM	Canis lupus familiaris
F	33.0	%	Rattus norvegicus
F	55.0	%	Canis lupus familiaris
T1/2	11.55	hr	Homo sapiens
T1/2	11.55	hr	Rattus norvegicus
T1/2	5.783	hr	Canis lupus familiaris
T1/2	0.25	hr	Macaca mulatta
T1/2	0.08833	hr	Rattus norvegicus
T1/2	0.2817	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Somatostatin receptor type 2	EC50	=	0.36	nM	9.44	Agonist activity at rat SST5	35605837
Somatostatin receptor type 5	EC50	=	0.37	nM	9.43	Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction i...	35605837
Somatostatin receptor type 5	EC50	=	0.3981	nM	9.4	Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction i...	35605837
Somatostatin receptor type 2	EC50	=	0.3981	nM	9.4	Agonist activity at rat SST5	35605837
Somatostatin receptor type 4	EC50	=	6.31	nM	8.2	Agonist activity at human SST4	35605837
Somatostatin receptor type 3	EC50	=	39.81	nM	7.4	Agonist activity at human SST3	35605837
Somatostatin receptor type 2	EC50	=	398.11	nM	6.4	Agonist activity at human SST2	35605837
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	2100.0	nM	5.68	Inhibition of hERG by patch clamp assay	35605837
Cytochrome P450 2D6	IC50	=	7500.0	nM	5.12	Inhibition of CYP2D6 (unknown origin) preincubated for 30 mins	35605837
Cytochrome P450 2D6	IC50	=	10000.0	nM	5.0	Inhibition of CYP2D6 (unknown origin)	35605837

PubMed	DOI	Target Context	# Activities
35605837	10.1016/j.bmcl.2022.128807	ADMET	20
35605837	10.1016/j.bmcl.2022.128807	Somatostatin receptor type 2	3
35605837	10.1016/j.bmcl.2022.128807	Somatostatin receptor type 5	2
35605837	10.1016/j.bmcl.2022.128807	Somatostatin receptor type 1	2
35605837	10.1016/j.bmcl.2022.128807	Cytochrome P450 2D6	2
35605837	10.1016/j.bmcl.2022.128807	Cytochrome P450 3A4	2
35605837	10.1016/j.bmcl.2022.128807	Somatostatin receptor type 3	1
35605837	10.1016/j.bmcl.2022.128807	Somatostatin receptor type 4	1
35605837	10.1016/j.bmcl.2022.128807	Voltage-gated inwardly rectifying potassium channel KCNH2	1
35605837	10.1016/j.bmcl.2022.128807	Cytochrome P450 2C9	1
35605837	10.1016/j.bmcl.2022.128807	Cytochrome P450 2C19	1
35605837	10.1016/j.bmcl.2022.128807	Unchecked	1

Data from ChEMBL 36 via Core Engine