Compound Detail

CHEMBL508988

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C[C@@H]1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL508988
Phase	Preclinical
Structure Type	MOL
InChI Key	QHTLPWXBPOENQB-GVVIVVNYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

694.8

MW (Da)

-0.18

ALogP

HBA

HBD

210.9

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C35H50O14
MW	694.77
Aromatic Rings	0
Heavy Atoms	49
NP-Likeness	3.32

Activity Summary

IC50 5 meas. best 6.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.7	6.7	200.0	1
Calu-1 CHEMBL613505	IC50	6.52	6.52	300.0	1
HeLa CHEMBL399	IC50	6.22	6.22	600.0	1
PC-3 CHEMBL390	IC50	6.0	6.0	1000.0	1
U-251 CHEMBL615022	IC50	5.36	5.36	4400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	200.0	nM	6.7	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	30629433
Calu-1	IC50	=	300.0	nM	6.52	Antiproliferative activity against human Calu1 cells after 72 hrs by MTT assay	30629433
HeLa	IC50	=	600.0	nM	6.22	Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay	30629433
PC-3	IC50	=	1000.0	nM	6.0	Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay	30629433
U-251	IC50	=	4400.0	nM	5.36	Antiproliferative activity against human U251MG cells after 72 hrs by MTT assay	30629433

Literature References

PubMed	DOI	Target Context	# Activities
16989527	10.1021/np060228l	Unchecked	4
16989527	10.1021/np060228l	NON-PROTEIN TARGET	3
30629433	10.1021/acs.jnatprod.8b00630	PC-3	1
30629433	10.1021/acs.jnatprod.8b00630	HeLa	1
30629433	10.1021/acs.jnatprod.8b00630	MCF7	1
30629433	10.1021/acs.jnatprod.8b00630	Calu-1	1
30629433	10.1021/acs.jnatprod.8b00630	U-251	1

Data from ChEMBL 36 via Core Engine