Compound Detail

CHEMBL1683550

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C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](CCN4CCC(C(F)(F)F)CC4)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1683550
Phase	Preclinical
Structure Type	MOL
InChI Key	DABXRFGNIUFAJE-ZYRPQAPCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

836.0

MW (Da)

6.39

ALogP

HBA

HBD

103.4

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C45H64F3NO10
MW	836.00
Aromatic Rings	0
Heavy Atoms	59
NP-Likeness	1.20

Activity Summary

IC50 7 meas. best 9.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	9.96	9.54	0.1	4
HCT-15 CHEMBL612263	IC50	9.85	9.85	0.1	1
DLD-1 CHEMBL614285	IC50	9.66	9.66	0.2	1
U-251 CHEMBL615022	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	=	0.11	nM	9.96	Antiproliferative activity against human MES-SA cells	21324687
NON-PROTEIN TARGET	IC50	=	0.11	nM	9.96	Cytotoxicity against human MES-SA cells	21324692
HCT-15	IC50	=	0.14	nM	9.85	Cytotoxicity against human HCT15 cells	21324692
DLD-1	IC50	=	0.22	nM	9.66	Cytotoxicity against human DLD1 cells	21324692
U-251	IC50	=	0.28	nM	9.55	Antiproliferative activity against human U251 cells	21324687
NON-PROTEIN TARGET	IC50	=	0.75	nM	9.12	Antiproliferative activity against human doxorubicin-resistant MES-SA/Dx5-Rx1 ce...	21324687
NON-PROTEIN TARGET	IC50	=	0.75	nM	9.12	Cytotoxicity against human MES-SA/Dx5-Rx1 cells	21324692

Literature References

PubMed	DOI	Target Context	# Activities
21324687	10.1016/j.bmcl.2011.01.096	NON-PROTEIN TARGET	2
21324692	10.1016/j.bmcl.2011.01.097	NON-PROTEIN TARGET	2
21324687	10.1016/j.bmcl.2011.01.096	MES-SA	1
21324687	10.1016/j.bmcl.2011.01.096	U-251	1
21324687	10.1016/j.bmcl.2011.01.096	SF-295	1
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