Compound Detail

CHEMBL4749661

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CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3c[nH]cn3)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N2)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4749661
Phase	Preclinical
Structure Type	MOL
InChI Key	YVIIHEKJCKCXOB-MBWHYQHISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2027.4

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C79H131N31O24S4
MW	2027.38

Activity Summary

EC50 3 meas. best 10.57

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Small conductance calcium-activated potassium channel protein 2 CHEMBL2547	EC50	10.57	10.57	0.0	1
Small conductance calcium-activated potassium channel protein 3 CHEMBL3381	EC50	9.44	9.2	0.4	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Small conductance calcium-activated potassium channel protein 2	EC50	=	0.027	nM	10.57	Inhibition of recombinant rat SK2 expressed in HEK293 cells assessed as decrease...	32832033
Small conductance calcium-activated potassium channel protein 3	EC50	=	0.36	nM	9.44	Inhibition of recombinant human SK3 expressed in HEK293T cells assessed as reduc...	32832033
Small conductance calcium-activated potassium channel protein 3	EC50	=	1.1	nM	8.96	Inhibition of recombinant human SK3 expressed in HEK293T cells assessed as decre...	32832033

Literature References

PubMed	DOI	Target Context	# Activities
32832033	10.1021/acsmedchemlett.0c00300	Small conductance calcium-activated potassium channel protein 3	4
32832033	10.1021/acsmedchemlett.0c00300	Small conductance calcium-activated potassium channel protein 2	2
32832033	10.1021/acsmedchemlett.0c00300	MDA-MB-435	1

Data from ChEMBL 36 via Core Engine