Compound Detail

CHEMBL3092635

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CC(=O)O[C@@]12CO[C@@H]1C[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)O[C@H](C)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3092635
Phase	Preclinical
Structure Type	MOL
InChI Key	SEHFNYYJZGUCSW-LCNMGATESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

821.9

MW (Da)

3.51

ALogP

HBA

HBD

224.4

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C44H55NO14
MW	821.92
Aromatic Rings	2
Heavy Atoms	59
NP-Likeness	2.01

Activity Summary

IC50 2 meas. best 7.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-OV-3 CHEMBL614925	IC50	7.89	7.89	13.0	1
A549 CHEMBL392	IC50	7.46	7.46	35.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-OV-3	IC50	=	13.0	nM	7.89	Cytotoxicity against human SKOV3 cells after 48 hrs by MTT assay	24269481
A549	IC50	=	35.0	nM	7.46	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	24269481

Literature References

PubMed	DOI	Target Context	# Activities
24269481	10.1016/j.bmcl.2013.10.007	SK-OV-3	1
24269481	10.1016/j.bmcl.2013.10.007	A549	1

Data from ChEMBL 36 via Core Engine