Compound Detail

CHEMBL509798

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C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL509798
Phase	Preclinical
Structure Type	MOL
InChI Key	JJROWVWPOGVNIM-QILLICNISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

765.0

MW (Da)

3.20

ALogP

HBA

HBD

195.6

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C42H68O12
MW	764.99
Aromatic Rings	0
Heavy Atoms	54
NP-Likeness	2.68

Activity Summary

IC50 8 meas. best 5.24

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.24	5.24	5700.0	1
ADMET CHEMBL612558	IC50	5.05	5.05	9000.0	2
DLD-1 CHEMBL614285	IC50	4.96	4.96	11000.0	2
PC-3 CHEMBL390	IC50	4.95	4.95	11200.0	1
A549 CHEMBL392	IC50	4.64	4.64	23000.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	5700.0	nM	5.24	Cytotoxicity against human MCF7 cells after 48 hrs	19115839
ADMET	IC50	=	9000.0	nM	5.05	Cytotoxicity against human WS1 cells after 48 hrs by resazurin reduction test	19200744
ADMET	IC50	=	9000.0	nM	5.05	Cytotoxicity against human WS1 cells after 48 hrs	19115839
DLD-1	IC50	=	11000.0	nM	4.96	Cytotoxicity against human DLD1 cells after 48 hrs by resazurin reduction test	19200744
DLD-1	IC50	=	11000.0	nM	4.96	Cytotoxicity against human DLD1 cells after 48 hrs	19115839
PC-3	IC50	=	11200.0	nM	4.95	Cytotoxicity against human PC3 cells after 48 hrs	19115839
A549	IC50	=	23000.0	nM	4.64	Cytotoxicity against human A549 cells after 48 hrs by resazurin reduction test	19200744
A549	IC50	=	23000.0	nM	4.64	Cytotoxicity against human A549 cells after 48 hrs	19115839

Literature References

PubMed	DOI	Target Context	# Activities
19200744	10.1016/j.bmc.2009.01.022	ADMET	3
19200744	10.1016/j.bmc.2009.01.022	A549	2
19200744	10.1016/j.bmc.2009.01.022	DLD-1	2
19115839	10.1021/np800579x	A549	1
19115839	10.1021/np800579x	DLD-1	1
19115839	10.1021/np800579x	MCF7	1
19115839	10.1021/np800579x	PC-3	1
19115839	10.1021/np800579x	ADMET	1

Data from ChEMBL 36 via Core Engine