Compound Detail

CHEMBL4868149

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COc1cccc(C(=O)O[C@H]2[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC)[C@@]3(C)C(=O)[C@H](OC)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@]2(O)C3(C)C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4868149
Phase	Preclinical
Structure Type	MOL
InChI Key	AODFYSFBQDLSLF-FTCBEXCOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

866.0

MW (Da)

4.58

ALogP

HBA

HBD

211.7

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C46H59NO15
MW	865.97
Aromatic Rings	2
Heavy Atoms	62
NP-Likeness	1.66

Activity Summary

IC50 4 meas. best 8.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	8.1	8.1	8.0	1
KB CHEMBL398	IC50	7.7	7.7	20.0	1
A549/TR CHEMBL4483226	IC50	7.33	7.33	47.0	1
Unchecked CHEMBL612545	IC50	6.6	6.6	252.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	8.0	nM	8.1	Cytotoxicity against human A549 cells assessed as inhibition of cell growth meas...	34058663
KB	IC50	=	20.0	nM	7.7	Cytotoxicity against human KB cells assessed as inhibition of cell growth measur...	34058663
A549/TR	IC50	=	47.0	nM	7.33	Cytotoxicity against human A549/Taxol cells assessed as inhibition of cell growt...	34058663
Unchecked	IC50	=	252.0	nM	6.6	Cytotoxicity against human KB/VCR cells assessed as inhibition of cell growth me...	34058663

Literature References

PubMed	DOI	Target Context	# Activities
34058663	10.1016/j.bmc.2021.116224	Unchecked	3
34058663	10.1016/j.bmc.2021.116224	A549	1
34058663	10.1016/j.bmc.2021.116224	A549/TR	1
34058663	10.1016/j.bmc.2021.116224	KB	1

Data from ChEMBL 36 via Core Engine