Compound Detail

CHEMBL2369886

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CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC(=O)NCCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@@H]2C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)NC(=O)[C@H](Cc2cn(N)cn2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2369886
Phase	Preclinical
Structure Type	BOTH
InChI Key	YQLRYCAIJODBIC-AIKTXAPFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

3430.9

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C145H241N45O47S2
MW	3430.92

Activity Summary

IC50 1 meas. best 9.6

Ki 1 meas. best 10.16

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Calcitonin receptor CHEMBL1832	Ki	10.16	10.16	0.1	1
Calcitonin receptor CHEMBL2204	IC50	9.6	9.6	0.2	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Calcitonin receptor	Ki	=	0.069	nM	10.16	Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin recepto...	11855991
Calcitonin receptor	IC50	=	0.249	nM	9.6	Displacement of [125I]-salmon calcitonin (sCT) from calcitonin receptor of rat b...	11855991

Literature References

PubMed	DOI	Target Context	# Activities
11855991	10.1021/jm010474o	Calcitonin receptor	6

Data from ChEMBL 36 via Core Engine