Compound Detail

CHEMBL3335451

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CCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(C)=O)C(C)C)CCSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3335451
Phase	Preclinical
Structure Type	BOTH
InChI Key	JLFVYIWUQHPMTB-SFEKMHHOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2013.5

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C90H145N23O23S3
MW	2013.49

Activity Summary

IC50 1 meas. best 5.77

Kd 1 meas. best 6.68

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transcriptional coactivator YAP1/Transcriptional enhancer factor TEF-1 CHEMBL3430909	Kd	6.68	6.68	211.0	1
Transcriptional coactivator YAP1/Transcriptional enhancer factor TEF-1 CHEMBL3430909	IC50	5.77	5.77	1700.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transcriptional coactivator YAP1/Transcriptional enhancer factor TEF-1	Kd	=	211.0	nM	6.68	Inhibition of YAP/ GST-TEAD1 interaction in human Bel-7404 cells by GST pull-dow...	25221655
Transcriptional coactivator YAP1/Transcriptional enhancer factor TEF-1	IC50	=	1700.0	nM	5.77	Inhibition of YAP/ GST-TEAD1 (unknown origin) interaction by surface plasmon res...	25221655

Literature References

PubMed	DOI	Target Context	# Activities
25221655	10.1021/ml500160m	Transcriptional coactivator YAP1/Transcriptional enhancer factor TEF-1	2

Data from ChEMBL 36 via Core Engine