Compound Detail

CHEMBL4460893

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CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)N6CCN(C(=O)CCC7=[N+]8C(=Cc9c(C)cc(C)n9[B-]8(F)F)C=C7)CC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4460893
Phase	Preclinical
Structure Type	MOL
InChI Key	UXMLJUJLPBBJEV-BLSBFWNGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

854.9

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C50H69BF2N4O5
MW	854.93

Activity Summary

EC50 5 meas. best 5.11

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	EC50	5.11	5.11	7800.0	1
MCF7 CHEMBL387	EC50	5.1	5.1	7900.0	1
A-375 CHEMBL613859	EC50	5.08	5.08	8300.0	1
FaDu CHEMBL612250	EC50	5.07	5.07	8600.0	1
NIH3T3 CHEMBL614822	EC50	5.04	5.04	9100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	EC50	=	7800.0	nM	5.11	Cytotoxicity against human A2780 cells assessed as reduction in cell viability i...	31718946
MCF7	EC50	=	7900.0	nM	5.1	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	31718946
A-375	EC50	=	8300.0	nM	5.08	Cytotoxicity against human A375 cells assessed as reduction in cell viability in...	31718946
FaDu	EC50	=	8600.0	nM	5.07	Cytotoxicity against human FADU cells assessed as reduction in cell viability in...	31718946
NIH3T3	EC50	=	9100.0	nM	5.04	Cytotoxicity against mouse NIH/3T3 cells assessed as reduction in cell viability...	31718946

Literature References

PubMed	DOI	Target Context	# Activities
31718946	10.1016/j.ejmech.2019.111858	A-375	1
31718946	10.1016/j.ejmech.2019.111858	HT-29	1
31718946	10.1016/j.ejmech.2019.111858	MCF7	1
31718946	10.1016/j.ejmech.2019.111858	A2780	1
31718946	10.1016/j.ejmech.2019.111858	FaDu	1
31718946	10.1016/j.ejmech.2019.111858	NIH3T3	1

Data from ChEMBL 36 via Core Engine