Compound Detail

CHEMBL428849

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CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C(C)=O)C(=O)[C@H](C)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL428849
Phase	Preclinical
Structure Type	MOL
InChI Key	XNFWOOVHFKTEPP-WIFIOLJCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

4313.1

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C191H308N58O52S2
MW	4313.05

Activity Summary

EC50 2 meas. best 8.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
OK-1 CHEMBL614209	EC50	8.0	8.0	9.9	1
UMR106-06 CHEMBL613502	EC50	7.82	7.82	15.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
OK-1	EC50	=	9.9	nM	8.0	Accumulation of cyclic AMP in OK-1 cells.	-
UMR106-06	EC50	=	15.0	nM	7.82	Compound was evaluated for the accumulation of cyclic AMP in UMR10606 (rat osteo...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1016/0960-894X(96)00188-6	OK-1	3
-	10.1016/0960-894X(96)00188-6	UMR106-06	2

Data from ChEMBL 36 via Core Engine