Compound Detail

CHEMBL444506

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C=C(C)[C@@H]1CC[C@]2(CO[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	CHEMBL444506
Phase	Preclinical
Structure Type	MOL
InChI Key	KSVZLBXLJVOHIF-AYMVSDKUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

751.0

MW (Da)

3.67

ALogP

HBA

HBD

178.5

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C42H70O11
MW	751.01
Aromatic Rings	0
Heavy Atoms	53
NP-Likeness	2.74

Activity Summary

IC50 8 meas. best 5.28

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ADMET CHEMBL612558	IC50	5.28	5.28	5300.0	2
PC-3 CHEMBL390	IC50	5.16	5.16	6900.0	1
MCF7 CHEMBL387	IC50	5.05	5.05	9000.0	1
DLD-1 CHEMBL614285	IC50	4.97	4.97	10600.0	2
A549 CHEMBL392	IC50	4.78	4.78	16800.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADMET	IC50	=	5300.0	nM	5.28	Cytotoxicity against human WS1 cells after 48 hrs by resazurin reduction test	19200744
ADMET	IC50	=	5300.0	nM	5.28	Cytotoxicity against human WS1 cells after 48 hrs	19115839
PC-3	IC50	=	6900.0	nM	5.16	Cytotoxicity against human PC3 cells after 48 hrs	19115839
MCF7	IC50	=	9000.0	nM	5.05	Cytotoxicity against human MCF7 cells after 48 hrs	19115839
DLD-1	IC50	=	10600.0	nM	4.97	Cytotoxicity against human DLD1 cells after 48 hrs by resazurin reduction test	19200744
DLD-1	IC50	=	10600.0	nM	4.97	Cytotoxicity against human DLD1 cells after 48 hrs	19115839
A549	IC50	=	16800.0	nM	4.78	Cytotoxicity against human A549 cells after 48 hrs by resazurin reduction test	19200744
A549	IC50	=	16800.0	nM	4.78	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