Compound Detail

CHEMBL4867183

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Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4867183
Phase	Preclinical
Structure Type	MOL
InChI Key	WZNKFDLREDUFAM-QJVRGZEFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1260.4

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C60H77N17O14
MW	1260.38

Activity Summary

Kd 3 meas. best 6.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
High mobility group protein B1 CHEMBL2311236	Kd	6.1	5.6567	800.0	3

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
High mobility group protein B1	Kd	=	800.0	nM	6.1	Binding affinity to 6His-tagged HMGB1 (unknown origin) incubated for 15 mins by ...	34510899
High mobility group protein B1	Kd	=	800.0	nM	6.1	Binding affinity to 6His-tagged HMGB1 BoxA (unknown origin) incubated for 15 min...	34510899
High mobility group protein B1	Kd	=	17000.0	nM	4.77	Binding affinity to 6His-tagged HMGB1 BoxB (unknown origin) incubated for 15 min...	34510899

Literature References

PubMed	DOI	Target Context	# Activities
34510899	10.1021/acs.jmedchem.1c00852	C-X-C chemokine receptor type 4	5
34510899	10.1021/acs.jmedchem.1c00852	High mobility group protein B1	3
34510899	10.1021/acs.jmedchem.1c00852	Toll-like receptor 4	2
34510899	10.1021/acs.jmedchem.1c00852	Unchecked	1
34510899	10.1021/acs.jmedchem.1c00852	Monocyte	1

Data from ChEMBL 36 via Core Engine