Compound Detail

CHEMBL4527856

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COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4527856
Phase	Preclinical
Structure Type	MOL
InChI Key	JVPMJFUBODFGNB-FWPDKWGDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1786.6

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C83H109ClN14O20S4
MW	1786.58

Activity Summary

Kd 4 meas. best 8.02

IC50 2 meas. best 8.0

EC50 1 meas. best 9.0

Ki 1 meas. best 10.66

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Somatostatin receptor type 2 CHEMBL1804	Ki	10.66	10.66	0.0	1
Somatostatin receptor type 2 CHEMBL1804	EC50	9.0	9.0	1.0	1
Somatostatin receptor type 5 CHEMBL1792	Kd	8.02	8.02	9.6	1
NCI-H524 CHEMBL2366342	IC50	8.0	7.02	10.0	2
Somatostatin receptor type 3 CHEMBL2028	Kd	7.7	7.7	19.8	1
Somatostatin receptor type 1 CHEMBL1917	Kd	6.51	6.51	310.0	1
Somatostatin receptor type 4 CHEMBL1853	Kd	5.26	5.26	5480.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	839.69	ng.hr.mL-1	Canis lupus familiaris
CL	1.66	ml/kg.min	Canis lupus familiaris
Cmax	708.0	nM	Canis lupus familiaris
T1/2	0.1667	hr	-
T1/2	2.33	hr	Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Somatostatin receptor type 2	Ki	=	0.022	nM	10.66	Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell mem...	30735385
Somatostatin receptor type 2	EC50	=	1.0	nM	9.0	Binding affinity to human SSTR2 expressed in CHO-K1 cells assessed as induction ...	30735385
Somatostatin receptor type 5	Kd	=	9.6	nM	8.02	Displacement of [125I]somatostatin from human SSTR5 expressed in CHO-K1 cell mem...	30735385
NCI-H524	IC50	=	10.0	nM	8.0	Cytotoxicity in human NCI-H524 cells pre-incubated for 2 hrs followed by compoun...	30735385
Somatostatin receptor type 3	Kd	=	19.8	nM	7.7	Displacement of [125I]somatostatin from human SSTR3 expressed in CHO-K1 cell mem...	30735385
Somatostatin receptor type 1	Kd	=	310.0	nM	6.51	Displacement of [125I]somatostatin from human SSTR1 expressed in CHO-K1 cell mem...	30735385
NCI-H524	IC50	=	910.0	nM	6.04	Cytotoxicity in human NCI-H524 cells pre-incubated for 2 hrs in presence of 100 ...	30735385
Somatostatin receptor type 4	Kd	=	5480.0	nM	5.26	Displacement of [125I]somatostatin from human SSTR4 expressed in CHO-K1 cell mem...	30735385

Literature References

PubMed	DOI	Target Context	# Activities
30735385	10.1021/acs.jmedchem.8b02036	ADMET	7
30735385	10.1021/acs.jmedchem.8b02036	Somatostatin receptor type 2	4
30735385	10.1021/acs.jmedchem.8b02036	Somatostatin receptor type 5	3
30735385	10.1021/acs.jmedchem.8b02036	NCI-H524	2
30735385	10.1021/acs.jmedchem.8b02036	NCI-H69	2
30735385	10.1021/acs.jmedchem.8b02036	No relevant target	1
30735385	10.1021/acs.jmedchem.8b02036	Somatostatin receptor type 1	1
30735385	10.1021/acs.jmedchem.8b02036	Somatostatin receptor type 3	1
30735385	10.1021/acs.jmedchem.8b02036	Somatostatin receptor type 4	1
30735385	10.1021/acs.jmedchem.8b02036	Unchecked	1
30735385	10.1021/acs.jmedchem.8b02036	IMR-32	1

Data from ChEMBL 36 via Core Engine