Compound Detail

CHEMBL4217866

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

CC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4217866
Phase	Preclinical
Structure Type	MOL
InChI Key	GSSQWUUTFYIEKY-QAUNFPMPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1245.2

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C49H67N8O20P3S2
MW	1245.17

Activity Summary

EC50 1 meas. best 6.32

Kd 1 meas. best 4.51

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.32	6.32	484.0	1
Unchecked CHEMBL612545	Kd	4.51	4.51	30600.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	484.0	nM	6.32	Displacement of Cy5-labelled (position-4) ATP from human HSP70 expressed in Esch...	29042222
Unchecked	Kd	=	30600.0	nM	4.51	Displacement of Cy5-labelled (position-4) ATP from Mycobacterium tuberculosis HS...	29042222

Literature References

PubMed	DOI	Target Context	# Activities
29042222	10.1016/j.bmc.2017.10.003	Unchecked	2

Data from ChEMBL 36 via Core Engine