Compound Detail

CHEMBL507001

DIOSCIN

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C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL507001
Name	DIOSCIN
Phase	Preclinical
Structure Type	MOL
InChI Key	VNONINPVFQTJOC-ZGXDEBHDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

869.1

MW (Da)

1.24

ALogP

HBA

HBD

235.7

PSA (Å²)

0.17

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	C45H72O16
MW	869.06
Aromatic Rings	0
Heavy Atoms	61
NP-Likeness	2.48

Activity Summary

IC50 40 meas. best 7.3

Ki 4 meas. best 5.99

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Capan-2 CHEMBL1075417	IC50	7.3	7.3	50.0	1
Bel-7402 CHEMBL614279	IC50	6.64	6.2533	230.0	3
BGC-823 CHEMBL614526	IC50	6.57	6.27	268.0	2
HCT-8 CHEMBL613510	IC50	6.47	6.3933	340.0	3
KETR3 CHEMBL614637	IC50	6.35	6.35	447.0	1
A549 CHEMBL392	IC50	6.34	5.9925	454.0	4
SW1990 CHEMBL1075592	IC50	6.3	6.3	500.0	1
HeLa CHEMBL399	IC50	6.3	6.3	500.0	1
KB CHEMBL398	IC50	6.28	5.48	530.0	2
A2780 CHEMBL614004	IC50	6.24	5.8833	581.0	3
BXPC-3 CHEMBL614530	IC50	6.16	6.16	700.0	1
PANC-1 CHEMBL614139	IC50	6.09	6.09	810.0	1
MCF7 CHEMBL387	IC50	6.06	5.5667	879.0	3
Solute carrier organic anion transporter family member 1B3 CHEMBL1743121	Ki	5.99	5.5625	1030.0	4
Lu1 CHEMBL613290	IC50	5.92	5.92	1200.0	1
LNCaP CHEMBL612518	IC50	5.77	5.77	1700.0	1
SK-MEL-2 CHEMBL614917	IC50	5.75	5.75	1800.0	1
ADMET CHEMBL612558	IC50	5.7	5.47	2000.0	3
HL-60 CHEMBL383	IC50	5.7	5.56	2000.0	2
Col2 CHEMBL614462	IC50	5.55	5.55	2800.0	1
SW626 CHEMBL1075593	IC50	5.51	5.51	3100.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.42	5.42	3800.0	1
NCI-H460 CHEMBL396	IC50	5.34	5.34	4560.0	1
K562 CHEMBL385	IC50	5.33	5.33	4700.0	1
P388 CHEMBL389	IC50	4.66	4.66	21900.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	9.0	mL.min-1.kg-1	Rattus norvegicus
CL	167.6	mL.min-1.kg-1	Homo sapiens
CL	3.86	mL.min-1.kg-1	Rattus norvegicus
F	0.2	%	Rattus norvegicus
Fu	0.061	-	Rattus norvegicus
Fu	0.079	-	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Capan-2	IC50	=	50.0	nM	7.3	Cytotoxicity against human Capan2 cells after 72 hrs by MTT assay	19362474
Bel-7402	IC50	=	230.0	nM	6.64	Cytotoxicity against human Bel7402 cells after 72 hrs by MTT assay	19362474
BGC-823	IC50	=	268.0	nM	6.57	Cytotoxicity against human BGC823 cells by MTT assay	21482468
HCT-8	IC50	=	340.0	nM	6.47	Cytotoxicity against human HCT8 cells by MTT assay	22429911
HCT-8	IC50	=	351.0	nM	6.46	Cytotoxicity against human HCT8 cells by MTT assay	21482468
KETR3	IC50	=	447.0	nM	6.35	Cytotoxicity against human Ketr3 cells by MTT assay	21482468
A549	IC50	=	454.0	nM	6.34	Cytotoxicity against human A549 cells by MTT assay	21482468
SW1990	IC50	=	500.0	nM	6.3	Cytotoxicity against human SW1990 cells after 72 hrs by MTT assay	19362474
HeLa	IC50	=	500.0	nM	6.3	Cytotoxicity against human HeLa cells by MTT assay	22429911
KB	IC50	=	530.0	nM	6.28	Cytotoxicity against human KB cells by MTT assay	22429911
HCT-8	IC50	=	560.0	nM	6.25	Cytotoxicity against human HCT8 cells after 72 hrs by MTT assay	19362474
A2780	IC50	=	581.0	nM	6.24	Cytotoxicity against human A2780 cells by MTT assay	21482468
BXPC-3	IC50	=	700.0	nM	6.16	Cytotoxicity against human BxPC3 cells after 72 hrs by MTT assay	19362474
A549	IC50	=	700.0	nM	6.16	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	19362474
PANC-1	IC50	=	810.0	nM	6.09	Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay	19362474
Bel-7402	IC50	=	810.0	nM	6.09	Cytotoxicity against human Bel7402 cells by MTT assay	22429911
A549	IC50	=	810.0	nM	6.09	Cytotoxicity against human A549 cells by MTT assay	22429911
A2780	IC50	=	870.0	nM	6.06	Cytotoxicity against human A2780 cells by MTT assay	22429911
MCF7	IC50	=	879.0	nM	6.06	Cytotoxicity against human MCF7 cells by MTT assay	21482468
Bel-7402	IC50	=	930.0	nM	6.03	Cytotoxicity against human Bel7402 cells by MTT assay	21482468

Literature References

PubMed	DOI	Target Context	# Activities
28610976	10.1016/j.bmcl.2017.06.014	A549	22
23396419	10.1124/dmd.112.049452	Liver	16
23396419	10.1124/dmd.112.049452	Hepatocyte	13
23396419	10.1124/dmd.112.049452	Solute carrier organic anion transporter family member 1B3	11
12088425	10.1021/np010322w	Mus musculus	11
23621869	10.1021/np400071c	Molecular identity unknown	10
12088425	10.1021/np010322w	Lu1	4
12088425	10.1021/np010322w	LNCaP	4
12088425	10.1021/np010322w	KB	4
12088425	10.1021/np010322w	SW626	3
3373231	10.1021/np50055a013	Candida albicans	3
12088425	10.1021/np010322w	P388	3
12088425	10.1021/np010322w	SK-MEL-2	3
12088425	10.1021/np010322w	MCF7	3
23396419	10.1124/dmd.112.049452	ADMET	3
19161316	10.1021/np800767a	KB	3
19161316	10.1021/np800767a	LNCaP	3
19161316	10.1021/np800767a	Lu1	3
12088425	10.1021/np010322w	NON-PROTEIN TARGET	2
23621869	10.1021/np400071c	K562	2

Data from ChEMBL 36 via Core Engine