Compound Detail

CHEMBL4637446

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C#CCOc1ccc(C[C@@H]2NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc3ccccc3)OC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@H](C(=O)O)NC2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4637446
Phase	Preclinical
Structure Type	MOL
InChI Key	WVTPDUPEUGZCKP-JAWKZICPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1083.2

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C55H74N10O13
MW	1083.25

Activity Summary

EC50 2 meas. best 8.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Solute carrier organic anion transporter family member 1B1 CHEMBL1697668	EC50	8.96	8.96	1.1	1
Solute carrier organic anion transporter family member 1B3 CHEMBL1743121	EC50	8.62	8.62	2.4	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Solute carrier organic anion transporter family member 1B1	EC50	=	1.1	nM	8.96	Substrate activity at OATP1B1 (unknown origin) expressed in HEK293 cells assesse...	32464061
Solute carrier organic anion transporter family member 1B3	EC50	=	2.4	nM	8.62	Substrate activity at OATP1B3 (unknown origin) expressed in HEK293 cells assesse...	32464061

Literature References

PubMed	DOI	Target Context	# Activities
32464061	10.1021/acs.jnatprod.0c00251	HEK293	2
32464061	10.1021/acs.jnatprod.0c00251	Solute carrier organic anion transporter family member 1B3	1
32464061	10.1021/acs.jnatprod.0c00251	Solute carrier organic anion transporter family member 1B1	1

Data from ChEMBL 36 via Core Engine