Compound Detail

CHEMBL1099305

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCCCn2cc(COc3cc(OCc4cn(CCCCCC(=O)N[C@H](Cc5ccccc5)C(=O)N[C@H]5CSSC[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](Cc6c[nH]c7ccccc67)NC(=O)[C@H](Cc6ccc(O)cc6)NC5=O)nn4)cc(C(=O)NS(=O)(=O)CCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)c3)nn2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1099305
Phase	Preclinical
Structure Type	MOL
InChI Key	TWMLVDNRHIIGAI-JQJNLWJRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

3071.6

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C141H192N32O36S5
MW	3071.61

Activity Summary

IC50 1 meas. best 8.61

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Somatostatin receptor type 2 CHEMBL2978	IC50	8.61	8.61	2.5	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Somatostatin receptor type 2	IC50	=	2.45	nM	8.61	Displacement of [111In]DOTA0,Tyr3]octreotide from SSTR2 receptor in rat AR42J ce...	20411957

Literature References

PubMed	DOI	Target Context	# Activities
20411957	10.1021/jm100246m	ADMET	8
20411957	10.1021/jm100246m	Blood	4
20411957	10.1021/jm100246m	Pancreas	4
20411957	10.1021/jm100246m	Kidney	4
20411957	10.1021/jm100246m	Liver	4
20411957	10.1021/jm100246m	Stomach	4
20411957	10.1021/jm100246m	No relevant target	1
20411957	10.1021/jm100246m	Somatostatin receptor type 2	1

Data from ChEMBL 36 via Core Engine