Compound Detail

CHEMBL440239

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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](NC(=O)[C@H](C)NC)C(C)C)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	CHEMBL440239
Phase	Preclinical
Structure Type	BOTH
InChI Key	XBXZFKXGYYCHSO-QZXVSXKDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

4285.0

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C190H308N58O51S2
MW	4285.04

Activity Summary

EC50 3 meas. best 8.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SAOS-2 CHEMBL614894	EC50	8.8	8.8	1.6	1
UMR106-06 CHEMBL613502	EC50	8.59	8.59	2.6	1
OK-1 CHEMBL614209	EC50	8.13	8.13	7.4	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SAOS-2	EC50	=	1.6	nM	8.8	Compound was evaluated for the accumulation of cyclic AMP in SaOS-2 (human osteo...	-
UMR106-06	EC50	=	2.6	nM	8.59	Compound was evaluated for the accumulation of cyclic AMP in UMR10606 (rat osteo...	-
OK-1	EC50	=	7.4	nM	8.13	Accumulation of cyclic AMP in OK-1 cells.	-

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
-	10.1016/0960-894X(96)00188-6	SAOS-2	2

Data from ChEMBL 36 via Core Engine