Compound Detail

CHEMBL4744732

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CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OC(=O)CCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4744732
Phase	Preclinical
Structure Type	MOL
InChI Key	ZGAKZTUQZLOLAS-ZANYTLIZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

670.7

MW (Da)

1.97

ALogP

HBA

HBD

186.5

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.47	7.47	34.0	1
HepG2 CHEMBL395	IC50	7.43	7.43	37.0	1
HCT-116 CHEMBL394	IC50	7.25	7.25	56.0	1
BGC-823 CHEMBL614526	IC50	7.25	7.25	56.0	1
NCI-H1650 CHEMBL1075518	IC50	7.21	7.21	62.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	34.0	nM	7.47	Antiproliferative activity against human B16-F10 cells assessed as reduction in ...	32028140
HepG2	IC50	=	37.0	nM	7.43	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	32028140
HCT-116	IC50	=	56.0	nM	7.25	Antiproliferative activity against human HCT-116 cells assessed as reduction in ...	32028140
BGC-823	IC50	=	56.0	nM	7.25	Antiproliferative activity against human BGC-823 cells assessed as reduction in ...	32028140
NCI-H1650	IC50	=	62.0	nM	7.21	Antiproliferative activity against human NCI-H1650 cells assessed as reduction i...	32028140

PubMed	DOI	Target Context	# Activities
32028140	10.1016/j.ejmech.2020.112079	ADMET	2
32028140	10.1016/j.ejmech.2020.112079	Unchecked	2
32028140	10.1016/j.ejmech.2020.112079	HCT-116	1
32028140	10.1016/j.ejmech.2020.112079	HepG2	1
32028140	10.1016/j.ejmech.2020.112079	BGC-823	1
32028140	10.1016/j.ejmech.2020.112079	NCI-H1650	1

Data from ChEMBL 36 via Core Engine