Compound Detail

CHEMBL503523

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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]6OC[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	CHEMBL503523
Phase	Preclinical
Structure Type	MOL
InChI Key	GTTLGHQFSHVFQY-SEFGHDMXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

751.0

MW (Da)

2.81

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

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C41H66O12
MW	750.97
Aromatic Rings	0
Heavy Atoms	53
NP-Likeness	2.71

Activity Summary

IC50 8 meas. best 4.64

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.64	4.64	23000.0	1
ADMET CHEMBL612558	IC50	4.3	4.3	50000.0	2
DLD-1 CHEMBL614285	IC50	4.22	4.22	60000.0	2
PC-3 CHEMBL390	IC50	4.17	4.17	68000.0	1
A549 CHEMBL392	IC50	4.12	4.12	76000.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	23000.0	nM	4.64	Cytotoxicity against human MCF7 cells after 48 hrs	19115839
ADMET	IC50	=	50000.0	nM	4.3	Cytotoxicity against human WS1 cells after 48 hrs by resazurin reduction test	19200744
ADMET	IC50	=	50000.0	nM	4.3	Cytotoxicity against human WS1 cells after 48 hrs	19115839
DLD-1	IC50	=	60000.0	nM	4.22	Cytotoxicity against human DLD1 cells after 48 hrs by resazurin reduction test	19200744
DLD-1	IC50	=	60000.0	nM	4.22	Cytotoxicity against human DLD1 cells after 48 hrs	19115839
PC-3	IC50	=	68000.0	nM	4.17	Cytotoxicity against human PC3 cells after 48 hrs	19115839
A549	IC50	=	76000.0	nM	4.12	Cytotoxicity against human A549 cells after 48 hrs by resazurin reduction test	19200744
A549	IC50	=	76000.0	nM	4.12	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