Compound Detail

CHEMBL4279077

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C#CCOC(=O)[C@H](CC)[C@H]1CC[C@H](C)[C@H]([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@]3(C=C[C@@H](OC(C)=O)[C@]4(CC[C@@](C)([C@H]5CC[C@](O)(CC)[C@H](C)O5)O4)O3)[C@H](C)C[C@@H]2C)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4279077
Phase	Preclinical
Structure Type	MOL
InChI Key	JQYPZJNQBKGRFL-XNNCJMEZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

831.1

MW (Da)

6.85

ALogP

HBA

HBD

156.3

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C47H74O12
MW	831.10
Aromatic Rings	0
Heavy Atoms	59
NP-Likeness	1.90

Activity Summary

IC50 5 meas. best 5.58

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.58	5.43	2600.0	2
MCF7 CHEMBL387	IC50	5.13	5.13	7400.0	1
LoVo CHEMBL614721	IC50	4.92	4.92	12000.0	1
JIMT-1 CHEMBL4296443	IC50	4.57	4.57	27000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	2600.0	nM	5.58	Antiproliferative activity against human ALL5 cells after 120 hrs by MTT assay	30025346
Unchecked	IC50	=	5200.0	nM	5.28	Antiproliferative activity against human LoVo/DX cells after 72 hrs by SRB assay	30025346
MCF7	IC50	=	7400.0	nM	5.13	Antiproliferative activity against human MCF7 cells after 72 hrs by SRB assay	30025346
LoVo	IC50	=	12000.0	nM	4.92	Antiproliferative activity against human LoVo cells after 72 hrs by SRB assay	30025346
JIMT-1	IC50	=	27000.0	nM	4.57	Antiproliferative activity against human JIMT1 cells after 72 hrs by SRB assay	30025346

Literature References

PubMed	DOI	Target Context	# Activities
30025346	10.1016/j.ejmech.2018.07.021	Unchecked	15
30025346	10.1016/j.ejmech.2018.07.021	LoVo	1
30025346	10.1016/j.ejmech.2018.07.021	JIMT-1	1
30025346	10.1016/j.ejmech.2018.07.021	MCF7	1
30025346	10.1016/j.ejmech.2018.07.021	SK-BR-3	1
30025346	10.1016/j.ejmech.2018.07.021	MCF-10A	1

Data from ChEMBL 36 via Core Engine