NPASS Compound

Structure

NPC462908 OpenBabel06302215382D 31 32 0 0 0 0 0 0 0 0999 V2000 -3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 3.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 3.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 1.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	481.04
Volume:	380.141
LogP:	4.564
LogD:	3.518
LogS:	-5.269
# Rotatable Bonds:	8
TPSA:	57.61
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	14

MedChem Properties

QED Drug-Likeness Score:	0.627
Synthetic Accessibility Score:	2.644
Fsp3:	0.294
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.729
MDCK Permeability:	1.4168917005008552e-05
Pgp-inhibitor:	0.154
Pgp-substrate:	0.004
Human Intestinal Absorption (HIA):	0.004
20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.596
Plasma Protein Binding (PPB):	98.8156509399414%
Volume Distribution (VD):	1.523
Pgp-substrate:	0.8254311084747314%

ADMET: Metabolism

CYP1A2-inhibitor:	0.12
CYP1A2-substrate:	0.233
CYP2C19-inhibitor:	0.744
CYP2C19-substrate:	0.922
CYP2C9-inhibitor:	0.95
CYP2C9-substrate:	0.581
CYP2D6-inhibitor:	0.055
CYP2D6-substrate:	0.202
CYP3A4-inhibitor:	0.334
CYP3A4-substrate:	0.921

ADMET: Excretion

Clearance (CL):	4.511
Half-life (T1/2):	0.045

ADMET: Toxicity

hERG Blockers:	0.228
Human Hepatotoxicity (H-HT):	0.948
Drug-inuced Liver Injury (DILI):	0.98
AMES Toxicity:	0.06
Rat Oral Acute Toxicity:	0.277
Maximum Recommended Daily Dose:	0.673
Skin Sensitization:	0.071
Carcinogencity:	0.318
Eye Corrosion:	0.003
Eye Irritation:	0.016
Respiratory Toxicity:	0.956

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC462908

Natural Product ID:	NPC462908
*Common Name:**	SGIWFELWJPNFDH-UHFFFAOYSA-N
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	SGIWFELWJPNFDH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
SMILES:	c1ccc(cc1)S(=O)(=O)N(CC(F)(F)F)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	447912
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0002448] Benzenoids [CHEMONTID:0002279] Benzene and substituted derivatives [CHEMONTID:0000038] Sulfanilides

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO10205	Aspergillus puniceus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31095389]
NPO10205	Aspergillus puniceus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
EC50	142
IC50	63
Kd	2
Ki	12
Others	122

Activity Type	# Activity
Cell Line	60
Individual Protein	189
NON-MOLECULAR	5
Organism	43
Others	14
Protein Complex	15
Protein Family	17
SINGLE PROTEIN	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	60.0	nM	PMID[11985463]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	85.0	nM	PMID[11985463]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	55.0	nM	PMID[16107141]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	30.0	nM	PMID[16107141]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	10.0	nM	PMID[16386417]
NPT540	Individual Protein	Bile acid receptor FXR	Homo sapiens	Activity	=	2.05	n.a.	PMID[16784849]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	IC50	=	30.0	nM	PMID[16876993]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	IC50	=	70.0	nM	PMID[16876993]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	250.0	nM	PMID[16876993]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	300.0	nM	PMID[16876993]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	IC50	=	10.0	nM	PMID[17034119]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	IC50	=	10.0	nM	PMID[17034119]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	16.0	nM	PMID[17034119]
NPT543	Individual Protein	Pregnane X receptor	Homo sapiens	Activity	=	93.0	%	PMID[17215127]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	Activity	=	100.0	%	PMID[17215127]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	100.0	nM	PMID[17215127]
NPT543	Individual Protein	Pregnane X receptor	Homo sapiens	EC50	=	12.59	nM	PMID[17215127]
NPT543	Individual Protein	Pregnane X receptor	Homo sapiens	IC50	=	39.81	nM	PMID[17215127]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	40.0	nM	PMID[17587573]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	15.0	nM	PMID[17587573]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	11.0	nM	PMID[17587573]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	84.0	%	PMID[17587573]
NPT1970	Cell Line	THP-1	Homo sapiens	Ratio	=	8.4	n.a.	PMID[17587573]
NPT65	Cell Line	HepG2	Homo sapiens	Ratio	=	6.7	n.a.	PMID[17587573]
NPT1970	Cell Line	THP-1	Homo sapiens	EC50	=	33.0	nM	PMID[17587573]
NPT1970	Cell Line	THP-1	Homo sapiens	Ratio	=	1.6	n.a.	PMID[17587573]
NPT65	Cell Line	HepG2	Homo sapiens	Ratio	=	3.6	n.a.	PMID[17587573]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	15.0	nM	PMID[17416521]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	40.0	nM	PMID[17416521]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	11.0	nM	PMID[17416521]
NPT1970	Cell Line	THP-1	Homo sapiens	Ratio	=	8.4	n.a.	PMID[17416521]
NPT1970	Cell Line	THP-1	Homo sapiens	Ratio	=	6.7	n.a.	PMID[17416521]
NPT65	Cell Line	HepG2	Homo sapiens	Ratio	=	3.6	n.a.	PMID[17416521]
NPT1970	Cell Line	THP-1	Homo sapiens	Ratio	=	1.6	n.a.	PMID[17416521]
NPT1970	Cell Line	THP-1	Homo sapiens	EC50	=	33.0	nM	PMID[17416521]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	IC50	=	9.0	nM	PMID[18023179]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	IC50	=	13.0	nM	PMID[18023179]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	178.0	nM	PMID[18023179]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	Activity	=	100.0	%	PMID[18023179]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	135.0	nM	PMID[18023179]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	Activity	=	100.0	%	PMID[18023179]
NPT1970	Cell Line	THP-1	Homo sapiens	EC50	=	44.0	nM	PMID[18023179]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	100.0	%	PMID[18023179]
NPT1886	Cell Line	J774	Mus musculus	EC50	=	35.0	nM	PMID[18023179]
NPT1886	Cell Line	J774	Mus musculus	Activity	=	100.0	%	PMID[18023179]
NPT65	Cell Line	HepG2	Homo sapiens	EC50	=	67.0	nM	PMID[18023179]
NPT65	Cell Line	HepG2	Homo sapiens	Activity	=	100.0	%	PMID[18023179]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	1.17	n.a.	PMID[18324758]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	4.56	n.a.	PMID[18324758]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	5.9	n.a.	PMID[18324758]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	15.05	n.a.	PMID[18324758]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	4.2	n.a.	PMID[18324758]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	4.09	n.a.	PMID[18324758]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	2.59	n.a.	PMID[18324758]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	8.16	n.a.	PMID[18324758]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	1.26	n.a.	PMID[18324758]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	1.78	n.a.	PMID[18324758]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	0.93	n.a.	PMID[18324758]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	1.05	n.a.	PMID[18324758]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	8.0	nM	PMID[19264481]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	10.0	nM	PMID[19264481]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	75.0	nM	PMID[19264481]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	85.0	nM	PMID[19264481]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	IC50	=	75.0	nM	PMID[18800767]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	IC50	=	30.0	nM	PMID[18800767]
NPT1970	Cell Line	THP-1	Homo sapiens	IC50	=	100.0	nM	PMID[18800767]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	1.0	n.a.	PMID[18800767]
NPT1229	Cell Line	Huh-7	Homo sapiens	Activity	=	1.0	n.a.	PMID[18800767]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	IC50	=	9.0	nM	PMID[18973288]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	IC50	=	13.0	nM	PMID[18973288]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	170.0	nM	PMID[18973288]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	140.0	nM	PMID[18973288]
NPT1970	Cell Line	THP-1	Homo sapiens	EC50	=	44.0	nM	PMID[18973288]
NPT1970	Cell Line	THP-1	Homo sapiens	EC50	=	3.0	nM	PMID[18973288]
NPT65	Cell Line	HepG2	Homo sapiens	EC50	=	61.0	nM	PMID[18973288]
NPT65	Cell Line	HepG2	Homo sapiens	EC50	=	137.0	nM	PMID[18973288]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	IC50	=	9000.0	nM	PMID[19394832]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	IC50	=	14000.0	nM	PMID[19394832]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	178.0	nM	PMID[19394832]
NPT1182	Cell Line	J774.A1	Mus musculus	EC50	=	34.0	nM	PMID[19394832]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	135.0	nM	PMID[19394832]
NPT1229	Cell Line	Huh-7	Homo sapiens	EC50	=	67.0	nM	PMID[19394832]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	IC50	=	9.0	nM	PMID[19853462]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	IC50	=	13.0	nM	PMID[19853462]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	16.0	nM	PMID[19853462]
NPT6159	Individual Protein	Oxysterols receptor LXR-beta	Mus musculus	EC50	=	27.0	nM	PMID[19853462]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	IC50	=	9.0	nM	PMID[20006495]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	IC50	=	13.0	nM	PMID[20006495]
NPT1970	Cell Line	THP-1	Homo sapiens	EC50	=	35.0	nM	PMID[20006495]
NPT65	Cell Line	HepG2	Homo sapiens	EC50	=	104.0	nM	PMID[20006495]
NPT1970	Cell Line	THP-1	Homo sapiens	EC50	=	3.0	nM	PMID[19962892]
NPT65	Cell Line	HepG2	Homo sapiens	EC50	=	137.0	nM	PMID[19962892]
NPT1970	Cell Line	THP-1	Homo sapiens	EC50	=	44.0	nM	PMID[19962892]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	140.0	nM	PMID[19962892]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	170.0	nM	PMID[19962892]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	IC50	=	13.0	nM	PMID[19962892]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	IC50	=	9.0	nM	PMID[19962892]
NPT1182	Cell Line	J774.A1	Mus musculus	EC50	=	35.0	nM	PMID[19932617]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	IC50	=	13.0	nM	PMID[19932617]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	IC50	=	9.0	nM	PMID[19932617]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	IC50	=	9.0	nM	PMID[20005711]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	IC50	=	13.0	nM	PMID[20005711]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	170.0	nM	PMID[20005711]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	135.0	nM	PMID[20005711]
NPT1970	Cell Line	THP-1	Homo sapiens	EC50	=	44.0	nM	PMID[20005711]
NPT65	Cell Line	HepG2	Homo sapiens	EC50	=	137.0	nM	PMID[20005711]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	IC50	=	9.0	nM	PMID[20350005]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	IC50	=	13.0	nM	PMID[20350005]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	170.0	nM	PMID[20350005]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	140.0	nM	PMID[20350005]
NPT1970	Cell Line	THP-1	Homo sapiens	EC50	=	44.0	nM	PMID[20350005]
NPT65	Cell Line	HepG2	Homo sapiens	EC50	=	140.0	nM	PMID[20350005]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	19.0	nM	PMID[20350005]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	53.0	nM	PMID[20350005]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	IC50	=	19.95	nM	PMID[20345102]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	63.1	nM	PMID[20345102]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	100.0	nM	PMID[20345102]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	Ratio	=	1.1	n.a.	PMID[20345102]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	Ratio	=	1.1	n.a.	PMID[20345102]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	IC50	=	9.0	nM	PMID[20382019]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	IC50	=	13.0	nM	PMID[20382019]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	170.0	nM	PMID[20382019]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	Activity	=	100.0	%	PMID[20382019]
NPT1886	Cell Line	J774	Mus musculus	EC50	=	35.0	nM	PMID[20382019]
NPT1886	Cell Line	J774	Mus musculus	Activity	=	100.0	%	PMID[20382019]
NPT1229	Cell Line	Huh-7	Homo sapiens	EC50	=	36.0	nM	PMID[20382019]
NPT1229	Cell Line	Huh-7	Homo sapiens	Activity	=	100.0	%	PMID[20382019]
NPT65	Cell Line	HepG2	Homo sapiens	EC50	=	107.0	nM	PMID[20382019]
NPT65	Cell Line	HepG2	Homo sapiens	Activity	=	100.0	%	PMID[20382019]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	3.2	nM	PMID[21218783]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	4.7	nM	PMID[21218783]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	IC50	=	100.0	nM	PMID[22406115]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	IC50	=	100.0	nM	PMID[22406115]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	90.0	nM	PMID[22873709]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	340.0	nM	PMID[22873709]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	110.0	nM	PMID[22579484]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	1430.0	nM	PMID[22579484]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	FC	=	1.6	n.a.	DOI[10.1007/s00044-012-0359-5]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	FC	=	2.61	n.a.	DOI[10.1007/s00044-012-0359-5]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	FC	=	2.6	n.a.	DOI[10.1007/s00044-012-0359-5]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	FC	=	0.66	n.a.	DOI[10.1007/s00044-012-0359-5]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	FC	=	2.2	n.a.	DOI[10.1007/s00044-012-0359-5]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	190.0	nM	DOI[10.1007/s00044-012-0359-5]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	102.6	nM	PMID[23769638]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	91.1	nM	PMID[23769638]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	Kd	=	103.0	nM	PMID[23769638]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	Kd	=	92.4	nM	PMID[23769638]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	Activity	=	45.0	%	PMID[23769638]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	Activity	=	96.0	%	PMID[23769638]
NPT65	Cell Line	HepG2	Homo sapiens	Activity	=	175.0	%	PMID[23844653]
NPT927	Cell Line	PBMC	Homo sapiens	EC50	>	20000.0	nM	PMID[24239186]
NPT927	Cell Line	PBMC	Homo sapiens	EC50	=	3000.0	nM	PMID[24239186]
NPT543	Individual Protein	Pregnane X receptor	Homo sapiens	FC	=	22.0	n.a.	PMID[24239186]
NPT543	Individual Protein	Pregnane X receptor	Homo sapiens	EC50	=	36.0	nM	PMID[24239186]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	FC	=	284.0	n.a.	PMID[24239186]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	156.0	nM	PMID[24239186]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	FC	=	643.0	n.a.	PMID[24239186]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	373.0	nM	PMID[24239186]
NPT540	Individual Protein	Bile acid receptor FXR	Homo sapiens	FC	=	77.0	n.a.	PMID[24239186]
NPT540	Individual Protein	Bile acid receptor FXR	Homo sapiens	EC50	=	1000.0	nM	PMID[24239186]
NPT599	Individual Protein	Nuclear receptor ROR-alpha	Homo sapiens	EC50	=	5000.0	nM	PMID[24239186]
NPT598	Individual Protein	Nuclear receptor ROR-beta	Homo sapiens	EC50	=	6000.0	nM	PMID[24239186]
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	EC50	=	463.0	nM	PMID[24239186]
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	EC50	=	54.0	nM	PMID[24239186]
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	IC50	=	60.0	nM	PMID[24239186]
NPT599	Individual Protein	Nuclear receptor ROR-alpha	Homo sapiens	Ki	=	132.0	nM	DOI[10.1039/C3MD00005B]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	250.0	nM	DOI[10.1039/C3MD00005B]
NPT599	Individual Protein	Nuclear receptor ROR-alpha	Homo sapiens	IC50	=	2000.0	nM	DOI[10.1039/C3MD00005B]
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	IC50	=	1700.0	nM	DOI[10.1039/C3MD00005B]
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	Ki	=	51.0	nM	DOI[10.1039/C3MD00005B]
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	IC20	=	1.0	uM	DOI[10.1039/C3MD00005B]
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	IC50	=	540.0	nM	PMID[24704616]
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	IC50	=	3500.0	nM	PMID[24704616]
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	IC50	=	2010.0	nM	PMID[24704616]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	290.0	nM	PMID[24702856]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	120.0	nM	PMID[24702856]
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	IC50	=	6500.0	nM	PMID[24702856]
NPT599	Individual Protein	Nuclear receptor ROR-alpha	Homo sapiens	IC50	>	20000.0	nM	PMID[24702856]
NPT543	Individual Protein	Pregnane X receptor	Homo sapiens	EC50	=	36.0	nM	PMID[24502334]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	160.0	nM	PMID[24502334]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	370.0	nM	PMID[24502334]
NPT540	Individual Protein	Bile acid receptor FXR	Homo sapiens	EC50	=	1300.0	nM	PMID[24502334]
NPT599	Individual Protein	Nuclear receptor ROR-alpha	Homo sapiens	EC50	=	5000.0	nM	PMID[24502334]
NPT598	Individual Protein	Nuclear receptor ROR-beta	Homo sapiens	EC50	=	6000.0	nM	PMID[24502334]
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	EC50	=	460.0	nM	PMID[24502334]
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	EC50	=	54.0	nM	PMID[24502334]
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	IC50	=	60.0	nM	PMID[24502334]
NPT599	Individual Protein	Nuclear receptor ROR-alpha	Homo sapiens	Ki	=	132.0	nM	PMID[24502334]
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	Ki	=	51.0	nM	PMID[24502334]
NPT599	Individual Protein	Nuclear receptor ROR-alpha	Homo sapiens	IC50	=	2000.0	nM	PMID[24502334]
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	IC50	=	1700.0	nM	PMID[24502334]
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	IC50	=	316.23	nM	PMID[25305688]
NPT598	Individual Protein	Nuclear receptor ROR-beta	Homo sapiens	IC50	=	10000.0	nM	PMID[25305688]
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	IC50	=	501.19	nM	PMID[25305688]
NPT599	Individual Protein	Nuclear receptor ROR-alpha	Homo sapiens	IC50	>	5011.87	nM	PMID[25305688]
NPT598	Individual Protein	Nuclear receptor ROR-beta	Homo sapiens	IC50	>	5011.87	nM	PMID[25305688]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	85.0	nM	PMID[25305688]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	140.0	nM	PMID[25435151]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	28.0	nM	PMID[25435151]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	490.0	nM	PMID[25677664]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	410.0	nM	PMID[25677664]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	400.0	nM	PMID[25998501]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	500.0	nM	PMID[25998501]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	130.0	nM	PMID[26238323]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	30.0	nM	PMID[26238323]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	66.0	nM	PMID[26288691]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	210.0	nM	PMID[26288691]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	400.0	nM	PMID[26905831]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	230.0	nM	PMID[26905831]
NPT540	Individual Protein	Bile acid receptor FXR	Homo sapiens	EC50	=	3400.0	nM	PMID[26905831]
NPT543	Individual Protein	Pregnane X receptor	Homo sapiens	EC50	=	270.0	nM	PMID[26905831]
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	IC50	=	3000.0	nM	PMID[26905831]
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	IC50	=	204.0	nM	PMID[27080181]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	20.0	nM	PMID[27011007]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	20.0	nM	PMID[27011007]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	490.0	nM	PMID[27283790]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	410.0	nM	PMID[27283790]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	Ki	=	24.0	nM	PMID[27599745]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	Ki	=	17.0	nM	PMID[27599745]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	800.0	nM	PMID[28169169]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	940.0	nM	PMID[28169169]
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	EC50	=	333.0	nM	PMID[29233651]
NPT543	Individual Protein	Pregnane X receptor	Homo sapiens	EC50	=	8.0	nM	PMID[29233651]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	359.0	nM	PMID[29233651]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	198.0	nM	PMID[29233651]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	6.0	nM	PMID[29398545]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	21.0	nM	PMID[29398545]
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	IC50	=	4400.0	nM	PMID[30077610]
NPT599	Individual Protein	Nuclear receptor ROR-alpha	Homo sapiens	IC50	=	11000.0	nM	PMID[30077610]
NPT543	Individual Protein	Pregnane X receptor	Homo sapiens	EC50	=	120.0	nM	PMID[30077610]
NPT543	Individual Protein	Pregnane X receptor	Homo sapiens	EC50	=	50.0	nM	PMID[30996817]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	Ki	=	41.3	nM	PMID[31202993]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	120.0	nM	PMID[31673308]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	60.0	nM	PMID[31673308]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	FC	=	19.3	n.a.	PMID[31095389]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	530.0	nM	PMID[31095389]
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	IC50	=	330.0	nM	PMID[30964293]
NPT599	Individual Protein	Nuclear receptor ROR-alpha	Homo sapiens	IC50	=	2600.0	nM	PMID[30964293]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	IC50	=	50.0	nM	PMID[30964293]
NPT540	Individual Protein	Bile acid receptor FXR	Homo sapiens	IC50	=	5300.0	nM	PMID[30964293]
NPT543	Individual Protein	Pregnane X receptor	Homo sapiens	EC50	=	15.0	nM	PMID[32160459]
NPT1794	Individual Protein	LXR-alpha	Homo sapiens	EC50	=	50.0	nM	PMID[30702885]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	50.0	nM	PMID[30702885]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	EC50	=	10.0	nM	PMID[27652492]
NPT1746	Individual Protein	LXR-beta	Homo sapiens	Ki	=	41.3	nM	PMID[32248003]
NPT2	Others	Unspecified		EC50	=	70.0	nM	PMID[16107141]
NPT4149	Protein Complex	Gamma-secretase	Homo sapiens	IC50	=	4500.0	nM	PMID[17723298]
NPT4149	Protein Complex	Gamma-secretase	Homo sapiens	IC50	>	40000.0	nM	PMID[17723298]
NPT4149	Protein Complex	Gamma-secretase	Homo sapiens	EC50	=	3600.0	nM	PMID[17723298]
NPT6536	Others	Liver X receptor (LXR alpha AND LXR beta)	Homo sapiens	Ratio IC50	=	1.4	n.a.	PMID[18023179]
NPT2962	Protein Family	Liver X receptor	Homo sapiens	Activity	=	99.0	%	PMID[18023179]
NPT2962	Protein Family	Liver X receptor	Homo sapiens	EC50	=	137.0	nM	PMID[18023179]
NPT2	Others	Unspecified		IC50	=	100000.0	nM	PMID[18343126]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	23.0	%	PMID[19231176]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	20.0	%	PMID[19231176]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	270.0	%	PMID[19231176]
NPT32	Organism	Mus musculus	Mus musculus	FC	=	1.5	n.a.	PMID[19264481]
NPT32	Organism	Mus musculus	Mus musculus	FC	=	1.0	n.a.	PMID[19264481]
NPT6536	Others	Liver X receptor (LXR alpha AND LXR beta)	Homo sapiens	Ratio IC50	=	1.4	n.a.	PMID[19394832]
NPT6536	Others	Liver X receptor (LXR alpha AND LXR beta)	Homo sapiens	Ratio IC50	=	1.0	n.a.	PMID[20006495]
NPT6536	Others	Liver X receptor (LXR alpha AND LXR beta)	Homo sapiens	Ratio IC50	=	1.0	n.a.	PMID[19962892]
NPT2962	Protein Family	Liver X receptor	Homo sapiens	EC50	=	170.0	nM	PMID[19932617]
NPT2962	Protein Family	Liver X receptor	Homo sapiens	FC	<	0.6	n.a.	PMID[22873709]
NPT2962	Protein Family	Liver X receptor	Homo sapiens	IC50	>	10000.0	nM	PMID[22873709]
NPT2962	Protein Family	Liver X receptor	Homo sapiens	Inhibition	=	49.0	%	PMID[22873709]
NPT2962	Protein Family	Liver X receptor	Homo sapiens	FC	=	3.2	n.a.	PMID[23769638]
NPT2962	Protein Family	Liver X receptor	Homo sapiens	Activity	=	-11.0	%	PMID[23769638]
NPT2962	Protein Family	Liver X receptor	Homo sapiens	FC	=	2.6	n.a.	PMID[23769638]
NPT2962	Protein Family	Liver X receptor	Homo sapiens	FC	=	8.6	n.a.	PMID[23769638]
NPT2962	Protein Family	Liver X receptor	Homo sapiens	FC	=	18.1	n.a.	PMID[23769638]
NPT2	Others	Unspecified		Ratio EC50	=	10.0	n.a.	PMID[24239186]
NPT16341	SINGLE PROTEIN	Nuclear receptor ROR-alpha	Mus musculus	IC20	=	12.0	uM	DOI[10.1039/C3MD00005B]
NPT2962	Protein Family	Liver X receptor	Homo sapiens	EC50	=	17.0	nM	PMID[25435151]
NPT16342	PROTEIN COMPLEX	Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta	Homo sapiens	Ki	=	26.0	nM	PMID[25435151]
NPT16343	PROTEIN COMPLEX	Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha	Homo sapiens	Ki	=	31.0	nM	PMID[25435151]
NPT2547	Organism	Hamster	Cricetinae	Activity	=	123.0	%	PMID[25677664]
NPT2547	Organism	Hamster	Cricetinae	Activity	=	127.0	%	PMID[25677664]
NPT2547	Organism	Hamster	Cricetinae	Activity	=	67.0	%	PMID[25677664]
NPT2547	Organism	Hamster	Cricetinae	Activity	=	59.0	%	PMID[25677664]
NPT2547	Organism	Hamster	Cricetinae	Activity	=	206.0	%	PMID[25677664]
NPT2547	Organism	Hamster	Cricetinae	Activity	=	243.0	%	PMID[25677664]
NPT2547	Organism	Hamster	Cricetinae	Activity	=	53.0	%	PMID[25677664]
NPT2547	Organism	Hamster	Cricetinae	Activity	=	52.0	%	PMID[25677664]
NPT2547	Organism	Hamster	Cricetinae	Activity	=	50.0	%	PMID[25677664]
NPT2547	Organism	Hamster	Cricetinae	FC	=	3.0	n.a.	PMID[25677664]
NPT2547	Organism	Hamster	Cricetinae	FC	=	3.4	n.a.	PMID[25998501]
NPT2547	Organism	Hamster	Cricetinae	FC	=	1.3	n.a.	PMID[25998501]
NPT2547	Organism	Hamster	Cricetinae	FC	=	1.5	n.a.	PMID[25998501]
NPT2547	Organism	Hamster	Cricetinae	FC	=	1.4	n.a.	PMID[25998501]
NPT2547	Organism	Hamster	Cricetinae	Activity	=	124.0	%	PMID[25998501]
NPT2547	Organism	Hamster	Cricetinae	Activity	=	76.0	%	PMID[25998501]
NPT2547	Organism	Hamster	Cricetinae	Activity	=	75.0	%	PMID[25998501]
NPT2547	Organism	Hamster	Cricetinae	Activity	=	251.0	%	PMID[25998501]
NPT2547	Organism	Hamster	Cricetinae	Activity	=	40.0	%	PMID[25998501]
NPT16342	PROTEIN COMPLEX	Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta	Homo sapiens	Ki	=	220.0	nM	PMID[26238323]
NPT16343	PROTEIN COMPLEX	Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha	Homo sapiens	Ki	=	230.0	nM	PMID[26238323]
NPT2962	Protein Family	Liver X receptor	Homo sapiens	IC50	=	26000.0	nM	PMID[26288691]
NPT4121	Organism	Rhesus monkey	Macaca mulatta	FC	=	4.0	n.a.	PMID[27011007]
NPT4121	Organism	Rhesus monkey	Macaca mulatta	Activity	=	25.0	%	PMID[27011007]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	40.0	%	PMID[27283790]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	465.0	%	PMID[27283790]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	55.0	%	PMID[27283790]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	47.0	%	PMID[27283790]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	96.0	%	PMID[27283790]
NPT32	Organism	Mus musculus	Mus musculus	FC	=	2.5	n.a.	PMID[27283790]
NPT32	Organism	Mus musculus	Mus musculus	FC	=	2.9	n.a.	PMID[27283790]
NPT2962	Protein Family	Liver X receptor	Homo sapiens	FC	=	5.38	n.a.	PMID[26990539]
NPT2962	Protein Family	Liver X receptor	Homo sapiens	FC	=	4.82	n.a.	PMID[26990539]
NPT32	Organism	Mus musculus	Mus musculus	FC	=	4.5	n.a.	PMID[27599745]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	FC	=	5.0	n.a.	PMID[27599745]
NPT2	Others	Unspecified		Activity	=	64.2	%	PMID[27497733]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	73.3	%	PMID[27497733]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	94.8	%	PMID[27497733]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	>	50000.0	nM	PMID[27497733]
NPT2	Others	Unspecified		EC50	=	310.0	nM	PMID[27994765]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	140.0	%	PMID[27994765]
NPT4697	Organism	Cynomolgus monkey	Macaca fascicularis	FC	=	6.0	n.a.	PMID[27994765]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-2.79	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT2	Others	Unspecified		Activity	=	380.0	%	PMID[31531208]
NPT26790	SINGLE PROTEIN	Oxysterols receptor LXR-beta	Rattus norvegicus	EC50	=	30.0	nM	PMID[30952591]
NPT2962	Protein Family	Liver X receptor	Homo sapiens	FC	=	2.621	n.a.	PMID[30587446]
NPT2962	Protein Family	Liver X receptor	Homo sapiens	FC	=	8.95	n.a.	PMID[30587446]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	14.15	%	DOI[10.6019/CHEMBL4495564]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-3.18	%	DOI[10.6019/CHEMBL4495564]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.04	%	DOI[10.6019/CHEMBL4495565]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	2.69	%	DOI[10.6019/CHEMBL4495565]
NPT16343	PROTEIN COMPLEX	Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha	Homo sapiens	EC50	=	0.098	nM	PMID[32248003]
NPT16342	PROTEIN COMPLEX	Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta	Homo sapiens	EC50	=	0.108	nM	PMID[32248003]
NPT2	Others	Unspecified		Ratio EC50	=	0.9	n.a.	PMID[32248003]
NPT2	Others	Unspecified		IC50	>	50.0	nM	PMID[32463237]
NPT2	Others	Unspecified		EC50	=	201.0	nM	PMID[32991173]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC462908 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	308
0.1-0.2	3143
0.2-0.3	13584
0.3-0.4	13547
0.4-0.5	9654
0.5-0.6	2360
0.6-0.7	100
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID

Chemically structural similarity: II. Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC462908 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	178
0.1-0.2	797
0.2-0.3	1045
0.3-0.4	989
0.4-0.5	3920
0.5-0.6	2017
0.6-0.7	193
0.7-0.8	10
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage

Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data