Compound Detail

CHEMBL224082

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CC(=O)O[C@@]12COC1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)OCc4ccccc4)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OCc4ccccc4)C21)C3(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL224082
Phase	Preclinical
Structure Type	MOL
InChI Key	PMIOLHDUNSHKRD-LUPPGEARSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1024.2

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C56H69N3O15
MW	1024.17

Activity Summary

IC50 2 meas. best 7.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB CHEMBL398	IC50	7.3	7.3	50.0	1
Tubulin CHEMBL2095182	IC50	6.3	6.3	500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	50.0	nM	7.3	Cytotoxicity against human KB cells after 72 hrs	17064914
Tubulin	IC50	=	500.0	nM	6.3	Tubulin interaction assessed as inhibition of cold-induced microtubule disassemb...	17064914

Literature References

PubMed	DOI	Target Context	# Activities
17064914	10.1016/j.bmc.2006.09.030	Tubulin	1
17064914	10.1016/j.bmc.2006.09.030	KB	1

Data from ChEMBL 36 via Core Engine