Compound Detail

CHEMBL1683605

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C#CCN(CC#C)C[C@H](C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@H]8[C@@H](O5)[C@H]5O[C@H](CC[C@@H]5O[C@H]8[C@H]7O6)CC(=O)C[C@@H]2[C@H]1OC)CC4=C)C[C@@H](C)C3=C)OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1683605
Phase	Preclinical
Structure Type	MOL
InChI Key	VQPAHKZKADFFBB-ORSWDEBFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

820.0

MW (Da)

4.70

ALogP

HBA

HBD

112.6

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C47H65NO11
MW	820.03
Aromatic Rings	0
Heavy Atoms	59
NP-Likeness	1.43

Activity Summary

IC50 4 meas. best 9.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	9.89	9.585	0.1	2
HCT-15 CHEMBL612263	IC50	9.77	9.77	0.2	1
DLD-1 CHEMBL614285	IC50	9.55	9.55	0.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	0.13	nM	9.89	Cytotoxicity against human MES-SA cells	21324692
HCT-15	IC50	=	0.17	nM	9.77	Cytotoxicity against human HCT15 cells	21324692
DLD-1	IC50	=	0.28	nM	9.55	Cytotoxicity against human DLD1 cells	21324692
NON-PROTEIN TARGET	IC50	=	0.53	nM	9.28	Cytotoxicity against human MES-SA/Dx5-Rx1 cells	21324692

Literature References

PubMed	DOI	Target Context	# Activities
21324692	10.1016/j.bmcl.2011.01.097	NON-PROTEIN TARGET	2
21324692	10.1016/j.bmcl.2011.01.097	HCT-15	1
21324692	10.1016/j.bmcl.2011.01.097	DLD-1	1
21324692	10.1016/j.bmcl.2011.01.097	MES-SA	1

Data from ChEMBL 36 via Core Engine