Compound Detail

CHEMBL1775028

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C=CCCCCCCCCC(=O)OC[C@@H](C)[C@@]1(O)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(OC)cc3)[C@H]2OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1775028
Phase	Preclinical
Structure Type	MOL
InChI Key	GFPRMQPPARIHQE-FPYDJGKGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

971.2

MW (Da)

5.87

ALogP

HBA

HBD

226.2

PSA (Å²)

0.04

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C53H78O16
MW	971.19
Aromatic Rings	1
Heavy Atoms	69
NP-Likeness	1.70

Activity Summary

IC50 9 meas. best 8.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BJ CHEMBL614358	IC50	8.52	8.52	3.0	1
CCRF-CEM CHEMBL382	IC50	8.21	8.21	6.1	1
G-361 CHEMBL614036	IC50	8.17	8.17	6.7	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.15	8.15	7.0	1
MCF7 CHEMBL387	IC50	7.54	7.54	29.0	1
HeLa CHEMBL399	IC50	6.99	6.99	103.0	1
A549 CHEMBL392	IC50	6.22	6.22	600.0	1
HOS CHEMBL614736	IC50	5.71	5.71	1940.0	1
HCT-116 CHEMBL394	IC50	5.58	5.58	2600.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BJ	IC50	=	3.0	nM	8.52	Cytotoxicity against human BJ cells assessed as viable cells after 72 hrs by cal...	21438635
CCRF-CEM	IC50	=	6.1	nM	8.21	Cytotoxicity against human CEM cells assessed as viable cells after 72 hrs by ca...	21438635
G-361	IC50	=	6.7	nM	8.17	Cytotoxicity against human G361 cells assessed as viable cells after 72 hrs by c...	21438635
NON-PROTEIN TARGET	IC50	=	7.0	nM	8.15	Cytotoxicity against human T98 cells assessed as viable cells after 72 hrs by ca...	21438635
MCF7	IC50	=	29.0	nM	7.54	Cytotoxicity against human MCF7 cells assessed as viable cells after 72 hrs by c...	21438635
HeLa	IC50	=	103.0	nM	6.99	Cytotoxicity against human HeLa cells assessed as viable cells after 72 hrs by c...	21438635
A549	IC50	=	600.0	nM	6.22	Cytotoxicity against human A549 cells assessed as viable cells after 72 hrs by c...	21438635
HOS	IC50	=	1940.0	nM	5.71	Cytotoxicity against human HOS cells assessed as viable cells after 72 hrs by ca...	21438635
HCT-116	IC50	=	2600.0	nM	5.58	Cytotoxicity against human HCT116 assessed as viable cells after 72 hrs by calce...	21438635

Literature References

PubMed	DOI	Target Context	# Activities
21438635	10.1021/jm101648h	CCRF-CEM	12
21438635	10.1021/jm101648h	MCF7	1
21438635	10.1021/jm101648h	G-361	1
21438635	10.1021/jm101648h	HeLa	1
21438635	10.1021/jm101648h	HOS	1
21438635	10.1021/jm101648h	A549	1
21438635	10.1021/jm101648h	NON-PROTEIN TARGET	1
21438635	10.1021/jm101648h	HCT-116	1
21438635	10.1021/jm101648h	BJ	1

Data from ChEMBL 36 via Core Engine