Compound Detail

CHEMBL4563111

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COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)CCCCCN3C(=O)CC(SCCCN[C@H](Cc4ccccc4)C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](Cc5ccccc5)NC4=O)C3=O)C1=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	CHEMBL4563111
Phase	Preclinical
Structure Type	MOL
InChI Key	BYQLSFHKZHYXQV-YNOZIUFFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2553.5

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C123H167ClN20O29S4
MW	2553.52

Activity Summary

IC50 2 meas. best 7.12

Ki 1 meas. best 9.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Somatostatin receptor type 2 CHEMBL1804	Ki	9.85	9.85	0.1	1
NCI-H524 CHEMBL2366342	IC50	7.12	6.91	75.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Somatostatin receptor type 2	Ki	=	0.14	nM	9.85	Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell mem...	30735385
NCI-H524	IC50	=	75.0	nM	7.12	Cytotoxicity in human NCI-H524 cells pre-incubated for 2 hrs followed by compoun...	30735385
NCI-H524	IC50	=	202.0	nM	6.7	Cytotoxicity in human NCI-H524 cells pre-incubated for 2 hrs in presence of 100 ...	30735385

Literature References

PubMed	DOI	Target Context	# Activities
30735385	10.1021/acs.jmedchem.8b02036	NCI-H524	2
30735385	10.1021/acs.jmedchem.8b02036	Somatostatin receptor type 2	1

Data from ChEMBL 36 via Core Engine