NPASS Compound

Structure

NPC478816 OpenBabel06302216172D 32 34 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 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 1.7321 0.0000 0.0000 C 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 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 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 -1.7321 2.0000 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 -2.5981 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 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 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -5.5000 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 3 26 1 0 0 0 0 4 22 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 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 17 25 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	444.2
Volume:	439.035
LogP:	0.878
LogD:	1.424
LogS:	-3.918
# Rotatable Bonds:	11
TPSA:	169.83
# H-Bond Aceptor:	10
# H-Bond Donor:	9
# Rings:	3
# Heavy Atoms:	10

MedChem Properties

QED Drug-Likeness Score:	0.091
Synthetic Accessibility Score:	3.365
Fsp3:	0.318
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
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:	-6.037
MDCK Permeability:	2.591341399238445e-06
Pgp-inhibitor:	0.002
Pgp-substrate:	1.0
Human Intestinal Absorption (HIA):	0.999
20% Bioavailability (F20%):	0.989
30% Bioavailability (F30%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.004
Plasma Protein Binding (PPB):	92.16162872314453%
Volume Distribution (VD):	1.499
Pgp-substrate:	15.186543464660645%

ADMET: Metabolism

CYP1A2-inhibitor:	0.609
CYP1A2-substrate:	0.129
CYP2C19-inhibitor:	0.02
CYP2C19-substrate:	0.05
CYP2C9-inhibitor:	0.019
CYP2C9-substrate:	0.533
CYP2D6-inhibitor:	0.002
CYP2D6-substrate:	0.252
CYP3A4-inhibitor:	0.034
CYP3A4-substrate:	0.021

ADMET: Excretion

Clearance (CL):	8.126
Half-life (T1/2):	0.726

ADMET: Toxicity

hERG Blockers:	0.076
Human Hepatotoxicity (H-HT):	0.587
Drug-inuced Liver Injury (DILI):	0.801
AMES Toxicity:	0.47
Rat Oral Acute Toxicity:	0.012
Maximum Recommended Daily Dose:	0.008
Skin Sensitization:	0.964
Carcinogencity:	0.104
Eye Corrosion:	0.004
Eye Irritation:	0.036
Respiratory Toxicity:	0.537

Download Data

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

Natural Product: NPC478816

Natural Product ID:	NPC478816
*Common Name:**	KKZJGLLVHKMTCM-UHFFFAOYSA-N
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	KKZJGLLVHKMTCM-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
SMILES:	c1cc(c2c(c1NCCNCCO)C(=O)c1c(ccc(c1C2=O)O)O)NCCNCCO
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	4212
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0002448] Benzenoids [CHEMONTID:0000018] Anthracenes [CHEMONTID:0000151] Anthraquinones

*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
NPO8404	Isodon xerophilus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10843567]
NPO8404	Isodon xerophilus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17665952]
NPO40250	0stoc sp. CAVN2	Strain	0stocaceae	Bacteria	n.a.	n.a.	n.a.	PMID[26684177]
NPO13468.1	Cryptomeria japonica var. sinensis	Varieties	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30485090]
NPO8404	Isodon xerophilus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[33325237]
NPO8404	Isodon xerophilus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8404	Isodon xerophilus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13468.1	Cryptomeria japonica var. sinensis	Varieties	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8404	Isodon xerophilus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13468.1	Cryptomeria japonica var. sinensis	Varieties	Cupressaceae	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	20
GI50	17
IC50	276
Ki	3
LD50	1
MIC	8
Others	191

Activity Type	# Activity
Cell Line	287
CELL-LINE	18
Individual Protein	51
NON-MOLECULAR	42
NUCLEIC-ACID	1
Organism	49
Others	55
PROTEIN COMPLEX	4
Protein Family	7
SINGLE PROTEIN	1
Uncleic Acid	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	3800.0	nM	PMID[10841789]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	8000.0	nM	PMID[10841789]
NPT137	Cell Line	L1210	Mus musculus	IC50	=	1.6	nM	PMID[3806589]
NPT168	Cell Line	P388	Mus musculus	Activity	>	6.8	n.a.	PMID[3806589]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	10.0	nM	PMID[10411474]
NPT114	Cell Line	LoVo	Homo sapiens	IC50	=	46.0	nM	PMID[10411474]
NPT114	Cell Line	LoVo	Homo sapiens	IC50	=	1290.0	nM	PMID[10411474]
NPT137	Cell Line	L1210	Mus musculus	IC50	=	2.0	nM	PMID[1573635]
NPT114	Cell Line	LoVo	Homo sapiens	IC50	=	0.024	ug.mL-1	PMID[9876113]
NPT114	Cell Line	LoVo	Homo sapiens	IC50	=	0.67	ug.mL-1	PMID[9876113]
NPT5504	Cell Line	UACC-375		IC50	=	48.0	nM	PMID[8960558]
NPT377	Cell Line	OVCAR-3	Homo sapiens	IC50	=	5.8	nM	PMID[8960558]
NPT137	Cell Line	L1210	Mus musculus	IC50	=	9.7	nM	PMID[8960558]
NPT137	Cell Line	L1210	Mus musculus	IC50	=	39.0	nM	PMID[8960558]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	8.7	nM	PMID[8960558]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	72.0	nM	PMID[8960558]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	41.0	nM	PMID[8960558]
NPT1183	Cell Line	WiDr	Homo sapiens	IC50	=	8.1	nM	PMID[8960558]
NPT1183	Cell Line	WiDr	Homo sapiens	IC50	=	488.0	nM	PMID[8960558]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	3.1	nM	PMID[8960558]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	10.0	nM	PMID[11563932]
NPT137	Cell Line	L1210	Mus musculus	EC50	>	5.0	ug.mL-1	PMID[3172129]
NPT165	Cell Line	HeLa	Homo sapiens	EC50	=	0.55	ug.mL-1	PMID[3172129]
NPT114	Cell Line	LoVo	Homo sapiens	IC50	=	9.7	nM	PMID[7853345]
NPT114	Cell Line	LoVo	Homo sapiens	IC50	=	530.0	nM	PMID[7853345]
NPT453	Cell Line	HT-1080	Homo sapiens	IC50	=	66.0	nM	PMID[7853345]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	17.0	nM	PMID[7853345]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	20.0	nM	PMID[7853345]
NPT1083	Cell Line	A-375	Homo sapiens	IC50	=	26.0	nM	PMID[7853345]
NPT5504	Cell Line	UACC-375		IC50	=	48.0	nM	PMID[10956214]
NPT377	Cell Line	OVCAR-3	Homo sapiens	IC50	=	6.0	nM	PMID[10956214]
NPT137	Cell Line	L1210	Mus musculus	IC50	=	10.0	nM	PMID[10956214]
NPT137	Cell Line	L1210	Mus musculus	IC50	=	39.0	nM	PMID[10956214]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	9.0	nM	PMID[10956214]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	72.0	nM	PMID[10956214]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	41.0	nM	PMID[10956214]
NPT1183	Cell Line	WiDr	Homo sapiens	IC50	=	8.0	nM	PMID[10956214]
NPT1183	Cell Line	WiDr	Homo sapiens	IC50	=	488.0	nM	PMID[10956214]
NPT137	Cell Line	L1210	Mus musculus	IC50	=	0.04	nM	PMID[9371240]
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	0.55	nM	PMID[9371240]
NPT4595	Cell Line	CH1	Homo sapiens	IC50	=	2.65	nM	PMID[9371240]
NPT2468	Cell Line	G-361	Homo sapiens	IC50	=	0.65	nM	PMID[9371240]
NPT146	Cell Line	SK-OV-3	Homo sapiens	IC50	=	5.3	nM	PMID[9371240]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	10.0	nM	PMID[9371240]
NPT134	Cell Line	SK-BR-3	Homo sapiens	IC50	=	16.0	nM	PMID[7699696]
NPT137	Cell Line	L1210	Mus musculus	IC50	=	11.4	nM	PMID[10479282]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	0.81	nM	PMID[10479282]
NPT111	Cell Line	K562	Homo sapiens	IC50	=	7.06	nM	PMID[10479282]
NPT111	Cell Line	K562	Homo sapiens	IC50	=	133.5	nM	PMID[10479282]
NPT90	Cell Line	DU-145	Homo sapiens	IC50	=	5.6	nM	PMID[10479282]
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	7.1	nM	PMID[10479282]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	19.6	nM	PMID[10479282]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	2025.0	nM	PMID[10479282]
NPT114	Cell Line	LoVo	Homo sapiens	IC50	=	17.1	nM	PMID[10479282]
NPT114	Cell Line	LoVo	Homo sapiens	IC50	=	461.0	nM	PMID[10479282]
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	6.11	nM	PMID[10479282]
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	25.1	nM	PMID[10479282]
NPT139	Cell Line	HT-29	Homo sapiens	Survival	=	51.0	%	PMID[10479282]
NPT139	Cell Line	HT-29	Homo sapiens	Survival	=	22.0	%	PMID[10479282]
NPT139	Cell Line	HT-29	Homo sapiens	Survival	=	80.0	%	PMID[10479282]
NPT139	Cell Line	HT-29	Homo sapiens	Survival	=	45.0	%	PMID[10479282]
NPT139	Cell Line	HT-29	Homo sapiens	Survival	=	17.0	%	PMID[10479282]
NPT139	Cell Line	HT-29	Homo sapiens	Inhibition	=	46.0	%	PMID[10479282]
NPT139	Cell Line	HT-29	Homo sapiens	Inhibition	=	29.0	%	PMID[10479282]
NPT139	Cell Line	HT-29	Homo sapiens	Inhibition	=	20.0	%	PMID[10479282]
NPT139	Cell Line	HT-29	Homo sapiens	Inhibition	=	24.0	%	PMID[10479282]
NPT139	Cell Line	HT-29	Homo sapiens	Inhibition	=	34.0	%	PMID[10479282]
NPT139	Cell Line	HT-29	Homo sapiens	Inhibition	=	47.0	%	PMID[10479282]
NPT139	Cell Line	HT-29	Homo sapiens	Inhibition	=	62.0	%	PMID[10479282]
NPT139	Cell Line	HT-29	Homo sapiens	Inhibition	=	8.0	%	PMID[10479282]
NPT139	Cell Line	HT-29	Homo sapiens	Inhibition	=	17.0	%	PMID[10479282]
NPT139	Cell Line	HT-29	Homo sapiens	Inhibition	=	30.0	%	PMID[10479282]
NPT139	Cell Line	HT-29	Homo sapiens	Inhibition	=	37.0	%	PMID[10479282]
NPT5516	Cell Line	EBV-positive nasopharyngealcell lines		Survival	=	0.33	n.a.	PMID[6685770]
NPT5504	Cell Line	UACC-375		IC50	=	48.0	nM	PMID[8648600]
NPT377	Cell Line	OVCAR-3	Homo sapiens	IC50	=	5.8	nM	PMID[8648600]
NPT5517	Cell Line	Tumor cell lines		IC50	=	27.0	nM	PMID[8648600]
NPT137	Cell Line	L1210	Mus musculus	IC50	=	9.7	nM	PMID[8648600]
NPT137	Cell Line	L1210	Mus musculus	IC50	=	39.0	nM	PMID[8648600]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	8.7	nM	PMID[8648600]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	72.0	nM	PMID[8648600]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	41.0	nM	PMID[8648600]
NPT1183	Cell Line	WiDr	Homo sapiens	IC50	=	8.1	nM	PMID[8648600]
NPT1183	Cell Line	WiDr	Homo sapiens	IC50	=	488.0	nM	PMID[8648600]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	3.1	nM	PMID[8648600]
NPT319	Cell Line	B16	Mus musculus	TGI	=	130.0	%	PMID[8648600]
NPT168	Cell Line	P388	Mus musculus	IC50	=	27560.0	nM	PMID[10377219]
NPT168	Cell Line	P388	Mus musculus	IC90	=	38700.0	nM	PMID[10377219]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	3350.0	nM	PMID[10377219]
NPT116	Cell Line	HL-60	Homo sapiens	IC90	=	8030.0	nM	PMID[10377219]
NPT5504	Cell Line	UACC-375		IC50	=	48.0	nM	PMID[7699715]
NPT377	Cell Line	OVCAR-3	Homo sapiens	IC50	=	5.8	nM	PMID[7699715]
NPT137	Cell Line	L1210	Mus musculus	IC50	=	5.0	nM	PMID[7699715]
NPT137	Cell Line	L1210	Mus musculus	IC50	=	39.0	nM	PMID[7699715]
NPT1183	Cell Line	WiDr	Homo sapiens	IC50	=	10.0	nM	PMID[7699715]
NPT1183	Cell Line	WiDr	Homo sapiens	IC50	=	1400.0	nM	PMID[7699715]
NPT137	Cell Line	L1210	Mus musculus	IC50	=	100.0	nM	PMID[3351863]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	5.0	nM	PMID[1447730]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	4000.0	nM	PMID[1447730]
NPT389	Cell Line	RPMI-8226	Homo sapiens	IC50	=	30.0	nM	PMID[1447730]
NPT389	Cell Line	RPMI-8226	Homo sapiens	IC50	=	180.0	nM	PMID[1447730]
NPT137	Cell Line	L1210	Mus musculus	IC50	=	1.6	nM	PMID[3397990]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	300.0	nM	PMID[12036369]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	1000.0	nM	PMID[12036369]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	8000.0	nM	PMID[12036369]
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	0.55	nM	PMID[9703471]
NPT4595	Cell Line	CH1	Homo sapiens	IC50	=	2.65	nM	PMID[9703471]
NPT146	Cell Line	SK-OV-3	Homo sapiens	IC50	=	5.3	nM	PMID[9703471]
NPT114	Cell Line	LoVo	Homo sapiens	IC50	=	0.023	ug.mL-1	PMID[10698460]
NPT114	Cell Line	LoVo	Homo sapiens	IC50	=	0.62	ug.mL-1	PMID[10698460]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	300.0	nM	PMID[12031316]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	8000.0	nM	PMID[12031316]
NPT137	Cell Line	L1210	Mus musculus	IC50	=	40.0	nM	PMID[12031316]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	IC50	=	3600.0	nM	PMID[14667232]
NPT146	Cell Line	SK-OV-3	Homo sapiens	IC50	=	5.3	nM	DOI[10.1016/0960-894X(96)00130-8]
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	5500.0	nM	DOI[10.1016/0960-894X(96)00130-8]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	10.0	nM	PMID[11806721]
NPT137	Cell Line	L1210	Mus musculus	ID50	=	1.55	M	PMID[6699870]
NPT6399	Cell Line	XRS6	Cricetulus griseus	IC50	=	10.0	nM	PMID[7473578]
NPT5376	Individual Protein	DNA topoisomerase II	Drosophila melanogaster	IC90	=	56000.0	nM	PMID[7473578]
NPT3871	Cell Line	N592		IC50	=	20.0	nM	PMID[8258835]
NPT137	Cell Line	L1210	Mus musculus	IC50	=	0.009	ug.mL-1	PMID[8145234]
NPT114	Cell Line	LoVo	Homo sapiens	IC50	=	0.009	ug.mL-1	PMID[8145234]
NPT114	Cell Line	LoVo	Homo sapiens	IC50	=	0.25	ug.mL-1	PMID[8145234]
NPT165	Cell Line	HeLa	Homo sapiens	ID50	=	2.77	uM	DOI[10.1016/S0960-894X(00)80385-6]
NPT116	Cell Line	HL-60	Homo sapiens	ID50	=	0.09	uM	DOI[10.1016/S0960-894X(00)80385-6]
NPT137	Cell Line	L1210	Mus musculus	IC50	=	100.0	nM	PMID[15341949]
NPT1097	Cell Line	MKN-45	Homo sapiens	IC50	=	12.0	nM	PMID[15456268]
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	7.0	nM	PMID[15456268]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	5.8	nM	PMID[15456268]
NPT114	Cell Line	LoVo	Homo sapiens	IC50	=	3.3	nM	PMID[15456268]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	10.0	nM	PMID[15456268]
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	IC50	=	76300.0	nM	PMID[15481972]
NPT137	Cell Line	L1210	Mus musculus	IC50	=	77.0	nM	PMID[16169719]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	20.0	nM	PMID[16169719]
NPT2844	Cell Line	MES-SA	Homo sapiens	IC50	=	3.0	nM	PMID[16169719]
NPT2844	Cell Line	MES-SA	Homo sapiens	IC50	=	30.0	nM	PMID[16169719]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	25.0	nM	PMID[16824751]
NPT2844	Cell Line	MES-SA	Homo sapiens	IC50	=	3.0	nM	PMID[16824751]
NPT2829	Cell Line	MES-SA/DxS	Homo sapiens	IC50	=	28.0	nM	PMID[16824751]
NPT2829	Cell Line	MES-SA/DxS	Homo sapiens	Ratio IC50	=	9.3	n.a.	PMID[16824751]
NPT400	Cell Line	MDA-MB-435	Homo sapiens	IC50	=	1442.0	nM	PMID[17154505]
NPT400	Cell Line	MDA-MB-435	Homo sapiens	IC50	=	0.35	nM	PMID[17154505]
NPT552	Cell Line	P388/ADR	Mus musculus	IC50	=	395.0	nM	PMID[17154505]
NPT168	Cell Line	P388	Mus musculus	IC50	=	4.3	nM	PMID[17154505]
NPT400	Cell Line	MDA-MB-435	Homo sapiens	IC50	=	646.0	nM	PMID[17154505]
NPT400	Cell Line	MDA-MB-435	Homo sapiens	Ratio IC50	=	2.2	n.a.	PMID[17154505]
NPT552	Cell Line	P388/ADR	Mus musculus	IC50	=	194.0	nM	PMID[17154505]
NPT168	Cell Line	P388	Mus musculus	Ratio IC50	=	2.0	n.a.	PMID[17154505]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	960.0	nM	PMID[17335189]
NPT116	Cell Line	HL-60	Homo sapiens	GI50	=	10.0	nM	PMID[17418582]
NPT111	Cell Line	K562	Homo sapiens	IC50	=	2.6	nM	PMID[18076140]
NPT83	Cell Line	MCF7	Homo sapiens	Inhibition	=	19.0	%	PMID[17962028]
NPT397	Cell Line	NCI-H460	Homo sapiens	Inhibition	=	8.0	%	PMID[17962028]
NPT395	Cell Line	SF-268	Homo sapiens	Inhibition	=	2.0	%	PMID[17962028]
NPT306	Cell Line	PC-3	Homo sapiens	GI50	=	780.0	nM	PMID[17962028]
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	1290.0	nM	PMID[17962028]
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	970.0	nM	PMID[17962028]
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	3930.0	nM	PMID[17962028]
NPT116	Cell Line	HL-60	Homo sapiens	GI50	=	0.33	nM	PMID[17962028]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	Activity	=	439.2	%	PMID[17964170]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	Activity	=	100.0	%	PMID[17964170]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	960.0	nM	PMID[18296053]
NPT111	Cell Line	K562	Homo sapiens	IC50	=	0.0334	ug.mL-1	PMID[10843567]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	0.29	ug.mL-1	PMID[10843567]
NPT1179	Cell Line	MKN-28	Homo sapiens	IC50	=	0.02	ug.mL-1	PMID[10843567]
NPT111	Cell Line	K562	Homo sapiens	IC50	=	420.0	nM	PMID[18258442]
NPT111	Cell Line	K562	Homo sapiens	Ratio IC50	=	4.2	n.a.	PMID[18258442]
NPT1044	Individual Protein	DNA topoisomerase II alpha	Homo sapiens	IC50	=	5300.0	nM	PMID[18258442]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	63.0	nM	PMID[18507368]
NPT612	Individual Protein	Canalicular multispecific organic anion transporter 1	Homo sapiens	Activity	=	175.0	%	PMID[18457386]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	<	100.0	nM	PMID[18754611]
NPT111	Cell Line	K562	Homo sapiens	IC50	=	2.0	ug.mL-1	PMID[12027731]
NPT2757	Individual Protein	Purinergic receptor P2Y12	Homo sapiens	Inhibition	=	-11.0	%	PMID[19463000]
NPT2757	Individual Protein	Purinergic receptor P2Y12	Homo sapiens	Ki	>	10000.0	nM	PMID[19463000]
NPT116	Cell Line	HL-60	Homo sapiens	GI50	=	0.192	ug.mL-1	PMID[19743858]
NPT466	Cell Line	U-937	Homo sapiens	IC50	=	6200.0	nM	PMID[19615900]
NPT146	Cell Line	SK-OV-3	Homo sapiens	IC50	=	9800.0	nM	PMID[19615900]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	7100.0	nM	PMID[19615900]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	8700.0	nM	PMID[19615900]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	6300.0	nM	PMID[19615900]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	8000.0	nM	PMID[19615900]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	6800.0	nM	PMID[19926279]
NPT116	Cell Line	HL-60	Homo sapiens	GI50	=	7800.0	nM	PMID[20153184]
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	=	11000.0	nM	PMID[20153184]
NPT81	Cell Line	A549	Homo sapiens	GI50	=	8300.0	nM	PMID[20153184]
NPT139	Cell Line	HT-29	Homo sapiens	GI50	=	8900.0	nM	PMID[20153184]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	63.0	nM	PMID[20961767]
NPT116	Cell Line	HL-60	Homo sapiens	Ratio IC50	=	24.0	n.a.	PMID[20961767]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	7500.0	nM	PMID[20951582]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	3960.0	nM	PMID[20951582]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	63.0	nM	PMID[21439821]
NPT116	Cell Line	HL-60	Homo sapiens	Ratio IC50	=	24.0	n.a.	PMID[21439821]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	7830.0	nM	PMID[21354791]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	8100.0	nM	PMID[21354791]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	7100.0	nM	PMID[21458279]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	7200.0	nM	PMID[21458279]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	7800.0	nM	PMID[21458279]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	7900.0	nM	PMID[21458279]
NPT397	Cell Line	NCI-H460	Homo sapiens	EC50	=	0.1224	ug.mL-1	PMID[21458262]
NPT395	Cell Line	SF-268	Homo sapiens	EC50	=	0.315	ug.mL-1	PMID[21458262]
NPT146	Cell Line	SK-OV-3	Homo sapiens	EC50	=	0.1207	ug.mL-1	PMID[21458262]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	22.0	nM	PMID[21444205]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	7800.0	nM	PMID[21507644]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	7200.0	nM	PMID[21507644]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	8200.0	nM	PMID[21507644]
NPT116	Cell Line	HL-60	Homo sapiens	Ratio IC50	=	7.5	n.a.	PMID[21780800]
NPT111	Cell Line	K562	Homo sapiens	Ratio IC50	=	11.0	n.a.	PMID[21780800]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	Ratio IC50	=	2.0	n.a.	PMID[21780800]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	Ratio IC50	=	15.33	n.a.	PMID[21920748]
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	290.0	nM	PMID[22100139]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	Activity	=	50.0	%	PMID[14500392]
NPT1594	Individual Protein	Multidrug resistance-associated protein 1	Homo sapiens	IC50	=	1.5	nM	PMID[16434618]
NPT1594	Individual Protein	Multidrug resistance-associated protein 1	Homo sapiens	IC50	=	1.9	nM	PMID[16434618]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	2.5	nM	PMID[22944121]
NPT116	Cell Line	HL-60	Homo sapiens	Ratio IC50	=	224.4	n.a.	PMID[22944121]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	16.0	nM	PMID[22582991]
NPT111	Cell Line	K562	Homo sapiens	IC50	=	510.0	nM	PMID[22582991]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	IC50	=	36.0	nM	PMID[22582991]
NPT116	Cell Line	HL-60	Homo sapiens	Ratio IC50	>	20.0	n.a.	PMID[22582991]
NPT116	Cell Line	HL-60	Homo sapiens	Ratio IC50	=	2.4	n.a.	PMID[22582991]
NPT116	Cell Line	HL-60	Homo sapiens	Ratio IC50	>	10.0	n.a.	PMID[22582991]
NPT111	Cell Line	K562	Homo sapiens	Ratio IC50	=	5.1	n.a.	PMID[22582991]
NPT111	Cell Line	K562	Homo sapiens	Ratio IC50	>	10.0	n.a.	PMID[22582991]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	Ratio IC50	=	3.0	n.a.	PMID[22582991]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	Ratio IC50	>	30.0	n.a.	PMID[22582991]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	Ratio IC50	=	2.3	n.a.	PMID[22582991]
NPT622	Individual Protein	Solute carrier organic anion transporter family member 2B1	Homo sapiens	Inhibition	=	48.3	%	PMID[22541068]
NPT81	Cell Line	A549	Homo sapiens	Inhibition	=	67.3	%	DOI[10.1007/s00044-012-0325-2]
NPT76	Cell Line	C6	Rattus norvegicus	Inhibition	=	84.6	%	DOI[10.1007/s00044-012-0325-2]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	25.3	ug.mL-1	DOI[10.1007/s00044-012-0325-2]
NPT76	Cell Line	C6	Rattus norvegicus	IC50	=	10.9	ug.mL-1	DOI[10.1007/s00044-012-0325-2]
NPT4037	Individual Protein	Multidrug and toxin extrusion protein 1	Homo sapiens	IC50	=	190.0	nM	PMID[23241029]
NPT4037	Individual Protein	Multidrug and toxin extrusion protein 1	Homo sapiens	IC50	=	400.0	nM	PMID[23241029]
NPT4036	Individual Protein	Multidrug and toxin extrusion protein 2	Homo sapiens	IC50	=	530.0	nM	PMID[23241029]
NPT1546	Individual Protein	Solute carrier family 22 member 3	Homo sapiens	IC50	=	60500.0	nM	PMID[23241029]
NPT613	Individual Protein	Solute carrier family 22 member 1	Homo sapiens	IC50	=	43900.0	nM	PMID[23241029]
NPT1540	Individual Protein	Solute carrier family 22 member 2	Homo sapiens	IC50	=	73300.0	nM	PMID[23241029]
NPT4036	Individual Protein	Multidrug and toxin extrusion protein 2	Homo sapiens	IC50	=	830.0	nM	PMID[23241029]
NPT4037	Individual Protein	Multidrug and toxin extrusion protein 1	Homo sapiens	IC50	=	530.0	nM	PMID[23241029]
NPT1680	Individual Protein	Serine/threonine-protein kinase Chk2	Homo sapiens	Activity	=	59.7	%	PMID[23442188]
NPT1265	Individual Protein	Serine/threonine-protein kinase PIM1	Homo sapiens	Activity	=	0.86	%	PMID[23442188]
NPT3273	Individual Protein	Casein kinase II alpha (prime)	Homo sapiens	Activity	=	81.8	%	PMID[23442188]
NPT397	Cell Line	NCI-H460	Homo sapiens	EC50	=	120.0	nM	PMID[23395656]
NPT395	Cell Line	SF-268	Homo sapiens	EC50	=	320.0	nM	PMID[23395656]
NPT146	Cell Line	SK-OV-3	Homo sapiens	EC50	=	120.0	nM	PMID[23395656]
NPT397	Cell Line	NCI-H460	Homo sapiens	EC50	=	30.0	nM	PMID[23988351]
NPT393	Cell Line	HCT-116	Homo sapiens	GI	=	53.22	%	DOI[10.1007/s00044-013-0805-z]
NPT65	Cell Line	HepG2	Homo sapiens	GI	=	62.73	%	DOI[10.1007/s00044-013-0805-z]
NPT111	Cell Line	K562	Homo sapiens	GI	=	52.12	%	DOI[10.1007/s00044-013-0805-z]
NPT243	Individual Protein	Dopamine D2 receptor	Homo sapiens	Inhibition	=	81.0	%	PMID[24088053]
NPT243	Individual Protein	Dopamine D2 receptor	Homo sapiens	Activity	=	-0.4	%	PMID[24088053]
NPT242	Individual Protein	Dopamine D1 receptor	Homo sapiens	Inhibition	=	29.0	%	PMID[24088053]
NPT242	Individual Protein	Dopamine D1 receptor	Homo sapiens	Activity	=	66.0	%	PMID[24088053]
NPT144	Individual Protein	Telomerase reverse transcriptase	Homo sapiens	Activity	=	7.0	%	PMID[24051300]
NPT144	Individual Protein	Telomerase reverse transcriptase	Homo sapiens	Activity	=	10.0	%	PMID[24051300]
NPT144	Individual Protein	Telomerase reverse transcriptase	Homo sapiens	Activity	=	21.0	%	PMID[24051300]
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	26.6	nM	PMID[24611893]
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	10.0	nM	PMID[24611893]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	11050.0	nM	PMID[24794747]
NPT71	Cell Line	HEK293	Homo sapiens	IG50	=	0.009	uM	PMID[25272055]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	25.0	nM	PMID[25998504]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	44.0	nM	PMID[25998504]
NPT2738	Cell Line	Ishikawa	Homo sapiens	IC50	=	10.0	nM	PMID[25998504]
NPT464	Cell Line	Daudi	Homo sapiens	IC50	=	5.0	nM	PMID[25998504]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	26.0	nM	PMID[25811651]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	15.7	ug.mL-1	PMID[26599534]
NPT76	Cell Line	C6	Rattus norvegicus	IC50	=	11.0	ug.mL-1	PMID[26599534]
NPT941	Cell Line	HaCaT	Homo sapiens	IC50	=	3900.0	nM	PMID[26684177]
NPT137	Cell Line	L1210	Mus musculus	IC50	=	15000.0	nM	PMID[28222315]
NPT886	Cell Line	NIH3T3	Mus musculus	IC50	=	42000.0	nM	PMID[28222315]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	4.0	nM	PMID[28342398]
NPT4452	Cell Line	CCD 19Lu	Homo sapiens	IC50	>	160.0	nM	PMID[30108778]
NPT3373	Individual Protein	Proto-oncogene tyrosine-protein kinase ROS	Homo sapiens	IC50	=	2998.7	nM	PMID[30108778]
NPT492	Cell Line	Caco-2	Homo sapiens	Activity	=	36.0	%	PMID[29232579]
NPT492	Cell Line	Caco-2	Homo sapiens	Activity	=	42.0	%	PMID[29232579]
NPT492	Cell Line	Caco-2	Homo sapiens	Activity	=	19.4	%	PMID[29232579]
NPT492	Cell Line	Caco-2	Homo sapiens	Activity	=	2.49	%	PMID[29232579]
NPT492	Cell Line	Caco-2	Homo sapiens	Activity	=	15.4	%	PMID[29232579]
NPT492	Cell Line	Caco-2	Homo sapiens	Activity	=	27.8	%	PMID[29232579]
NPT492	Cell Line	Caco-2	Homo sapiens	Activity	=	50.7	%	PMID[29232579]
NPT492	Cell Line	Caco-2	Homo sapiens	Activity	=	6.07	%	PMID[29232579]
NPT492	Cell Line	Caco-2	Homo sapiens	Activity	=	3.34	%	PMID[29232579]
NPT492	Cell Line	Caco-2	Homo sapiens	Activity	=	0.91	%	PMID[29232579]
NPT492	Cell Line	Caco-2	Homo sapiens	Activity	=	22.1	%	PMID[29232579]
NPT492	Cell Line	Caco-2	Homo sapiens	Activity	=	73.6	%	PMID[29232579]
NPT492	Cell Line	Caco-2	Homo sapiens	IC50	=	1400.0	nM	PMID[29232579]
NPT492	Cell Line	Caco-2	Homo sapiens	IC50	>	10000.0	nM	PMID[29232579]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	1610.0	nM	PMID[29407981]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	21650.0	nM	PMID[29407981]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	2350.0	nM	PMID[29407981]
NPT111	Cell Line	K562	Homo sapiens	IC50	=	4550.0	nM	PMID[29407981]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	18600.0	nM	PMID[29407981]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	4.0	nM	PMID[29945793]
NPT15	Cell Line	Jurkat	Homo sapiens	Activity	=	50.0	%	PMID[29216561]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	7250.0	nM	PMID[30684866]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	903.8	nM	PMID[31465686]
NPT1594	Individual Protein	Multidrug resistance-associated protein 1	Homo sapiens	IC50	=	27.5	nM	PMID[31465686]
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	11.7	nM	PMID[31465686]
NPT1719	Cell Line	2008	Homo sapiens	IC50	=	7.8	nM	PMID[31465686]
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	=	116.6	nM	PMID[30925340]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	380.2	nM	PMID[30925340]
NPT1083	Cell Line	A-375	Homo sapiens	IC50	=	111.5	nM	PMID[30925340]
NPT1357	Cell Line	H22	Mus musculus	IC50	=	187.0	nM	PMID[30925340]
NPT1357	Cell Line	H22	Mus musculus	Activity	=	9.0	nM	PMID[30925340]
NPT181	Cell Line	Bel-7402	Homo sapiens	IC90	=	1300.0	nM	PMID[30925340]
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	360.0	nM	PMID[31302589]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	0.024	nM	PMID[30485090]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	0.036	nM	PMID[30485090]
NPT515	Cell Line	SGC-7901	Homo sapiens	IC50	=	0.293	nM	PMID[30485090]
NPT160	Individual Protein	TAR DNA-binding protein 43	Homo sapiens	IC50	=	10000.0	nM	PMID[31926785]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	15330.0	nM	PMID[33191085]
NPT111	Cell Line	K562	Homo sapiens	IC50	=	2350.0	nM	PMID[33191085]
NPT659	Cell Line	SMMC-7721	Homo sapiens	Inhibition	=	20.5	%	PMID[27236067]
NPT659	Cell Line	SMMC-7721	Homo sapiens	Inhibition	=	62.2	%	PMID[27236067]
NPT65	Cell Line	HepG2	Homo sapiens	Inhibition	=	41.2	%	PMID[27236067]
NPT65	Cell Line	HepG2	Homo sapiens	Inhibition	=	78.6	%	PMID[27236067]
NPT1357	Cell Line	H22	Mus musculus	Activity	=	0.57	g	PMID[27236067]
NPT1357	Cell Line	H22	Mus musculus	TGI	=	73.4	%	PMID[27236067]
NPT1357	Cell Line	H22	Mus musculus	Activity	=	29.1	n.a.	PMID[27236067]
NPT1357	Cell Line	H22	Mus musculus	Inhibition	=	49.2	%	PMID[27236067]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	10.0	nM	PMID[1573635]
NPT2	Others	Unspecified		IC50	=	3.0	nM	PMID[10956214]
NPT2	Others	Unspecified		Survival	=	6.0	n.a.	PMID[2754697]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Ratio	=	1.2	n.a.	PMID[15012986]
NPT2	Others	Unspecified		IC50	=	21.0	nM	PMID[8648600]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	7737.0	n.a.	PMID[8648600]
NPT32	Organism	Mus musculus	Mus musculus	ID50	=	0.000000007	M	PMID[8340911]
NPT32	Organism	Mus musculus	Mus musculus	LD50	=	0.000000007	M	PMID[8340911]
NPT605	Organism	Homo sapiens	Homo sapiens	ID50	=	0.00000027	M	PMID[8340911]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Ratio	=	4.8	n.a.	PMID[10377219]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Ratio	=	11.6	n.a.	PMID[10377219]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Ratio	=	2.1	n.a.	PMID[10377219]
NPT605	Organism	Homo sapiens	Homo sapiens	IC50	=	0.0055	ug.mL-1	PMID[1875336]
NPT605	Organism	Homo sapiens	Homo sapiens	IC50	=	0.274	ug.mL-1	PMID[1875336]
NPT2	Others	Unspecified		Ratio	=	50.2	n.a.	PMID[1875336]
NPT1881	Uncleic Acid	Calf thymus DNA	Bos taurus	EC50	=	3400.0	nM	PMID[12036369]
NPT605	Organism	Homo sapiens	Homo sapiens	IC50	=	10.0	nM	PMID[12825949]
NPT1881	Uncleic Acid	Calf thymus DNA	Bos taurus	EC50	=	400.0	nM	PMID[12031316]
NPT320	Protein Family	DNA topoisomerase II	Homo sapiens	IC90	=	1100.0	nM	PMID[7473578]
NPT2	Others	Unspecified		Ratio	=	9.0	n.a.	PMID[7473578]
NPT27	Others	Unspecified		IC50	=	1.0	nM	PMID[7525959]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Ratio	=	9.0	n.a.	PMID[7525959]
NPT320	Protein Family	DNA topoisomerase II	Homo sapiens	IC90	=	1100.0	nM	PMID[7525959]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	30.0	nM	PMID[8258835]
NPT2	Others	Unspecified		Ratio	=	28.0	n.a.	PMID[8145234]
NPT32	Organism	Mus musculus	Mus musculus	LD10	=	3.0	mg kg-1 day-1	PMID[8145234]
NPT32	Organism	Mus musculus	Mus musculus	LD10	=	2.0	mg kg-1 day-1	PMID[8145234]
NPT32	Organism	Mus musculus	Mus musculus	LD10	=	4.0	mg kg-1 day-1	PMID[8145234]
NPT27	Others	Unspecified		IC50	=	0.85	nM	PMID[15456268]
NPT27	Others	Unspecified		IC50	=	0.75	nM	PMID[15456268]
NPT27	Others	Unspecified		IC50	=	6.8	nM	PMID[15456268]
NPT27	Others	Unspecified		IC50	=	75.0	nM	PMID[15456268]
NPT27	Others	Unspecified		IC50	=	110.0	nM	PMID[15456268]
NPT27	Others	Unspecified		IC50	=	12.0	nM	PMID[15456268]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	130.0	nM	PMID[17418582]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	26.0	nM	PMID[17962028]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	1.54	ug.mL-1	PMID[10843567]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	1680.0	nM	PMID[18258442]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	1510.0	nM	PMID[18507368]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Ratio IC50	=	24.0	n.a.	PMID[18507368]
NPT27	Others	Unspecified		IC50	<	100.0	nM	PMID[18754611]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	47.86	nM	PMID[18715786]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	691.83	nM	PMID[18715786]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	7244.36	nM	PMID[18715786]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	4.42	ug.mL-1	PMID[19743858]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	8.4	ug.mL-1	PMID[19553129]
NPT2	Others	Unspecified		Inhibition	=	0.0	%	PMID[19553129]
NPT2	Others	Unspecified		IC50	>	25000.0	nM	PMID[19553129]
NPT2	Others	Unspecified		Inhibition	=	67.0	%	PMID[19553129]
NPT2	Others	Unspecified		IC50	=	630.0	nM	PMID[19553129]
NPT2	Others	Unspecified		Ki	=	1500.0	nM	PMID[19553129]
NPT2	Others	Unspecified		IC50	>	56000.0	nM	PMID[19553129]
NPT317	Uncleic Acid	Nucleic Acid		EC50	=	890.0	nM	PMID[19839622]
NPT317	Uncleic Acid	Nucleic Acid		IC50	=	460.0	nM	PMID[19839622]
NPT1881	Uncleic Acid	Calf thymus DNA	Bos taurus	Ratio	=	0.0	n.a.	PMID[20471844]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.59	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.93	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.48	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.0	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.41	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.83	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.12	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	630.96	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1000.0	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1584.89	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1258.93	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	794.33	nM	PMID[19734910]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	IZ	=	2.0	mm	PMID[20739103]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	IZ	=	3.0	mm	PMID[20739103]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	1510.0	nM	PMID[20961767]
NPT1881	Uncleic Acid	Calf thymus DNA	Bos taurus	Ratio	=	0.0	n.a.	PMID[20846761]
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC	=	50000.0	nM	PMID[19786608]
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	IC50	=	9700.0	nM	PMID[19786608]
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	IC50	=	21840.0	nM	PMID[19786608]
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	IC50	=	5020.0	nM	PMID[19786608]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	1510.0	nM	PMID[21439821]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	EC50	=	0.7629	ug.mL-1	PMID[21458262]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	EC50	=	0.0865	ug.mL-1	PMID[21458262]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	EC50	=	0.355	ug.mL-1	PMID[21458262]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	12.0	nM	PMID[21444205]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	80.0	nM	PMID[21444205]
NPT2	Others	Unspecified		Ratio IC50	=	6.67	n.a.	PMID[21444205]
NPT901	Individual Protein	UDP-glucuronosyltransferase 1-1	Homo sapiens	Activity	=	0.0	pm/min/mg	PMID[10836148]
NPT702	Individual Protein	UDP-glucuronosyltransferase 1-6	Homo sapiens	Activity	=	0.0	pm/min/mg	PMID[10836148]
NPT703	Individual Protein	UDP-glucuronosyltransferase 1-9	Homo sapiens	Activity	=	0.0	pm/min/mg	PMID[10836148]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	0.0	%	PMID[22357112]
NPT610	Others	Molecular identity unknown		Inhibition	=	7.0	%	PMID[22357112]
NPT610	Others	Molecular identity unknown		Inhibition	=	9.0	%	PMID[22357112]
NPT610	Others	Molecular identity unknown		Inhibition	=	20.0	%	PMID[22357112]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	23.0	%	PMID[22357112]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	561.0	nM	PMID[22944121]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	67.9	%	PMID[22541068]
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	27.2	%	PMID[22541068]
NPT2	Others	Unspecified		Ratio	=	0.73	n.a.	PMID[23241029]
NPT2	Others	Unspecified		Ratio	=	0.35	n.a.	PMID[23241029]
NPT2	Others	Unspecified		Ratio	=	0.26	n.a.	PMID[23241029]
NPT22915	PROTEIN FAMILY	Casein kinase 2	Homo sapiens	IC50	=	660.0	nM	PMID[23442188]
NPT833	Individual Protein	Tyrosine-protein kinase BTK	Homo sapiens	IC50	=	1000.0	nM	PMID[23442188]
NPT728	Individual Protein	Serine/threonine-protein kinase AKT	Homo sapiens	Activity	=	108.7	%	PMID[23442188]
NPT833	Individual Protein	Tyrosine-protein kinase BTK	Homo sapiens	Activity	=	45.9	%	PMID[23442188]
NPT2	Others	Unspecified		IC50	=	800.0	nM	PMID[23442188]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	EC50	=	760.0	nM	PMID[23395656]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	EC50	=	90.0	nM	PMID[23395656]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	EC50	=	360.0	nM	PMID[23395656]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	EC50	=	420.0	nM	PMID[23988351]
NPT27	Others	Unspecified		GI	=	59.04	%	DOI[10.1007/s00044-013-0805-z]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	0.0	%	PMID[24051300]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	24.0	%	PMID[24051300]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-0.6	g	PMID[628005]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-2.0	g	PMID[628005]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-2.3	g	PMID[628005]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-1.4	g	PMID[628005]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-1.7	g	PMID[628005]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	84.4	%	PMID[25618019]
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	18.9	%	PMID[25618019]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Ki	=	3100.0	nM	PMID[25618019]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	IC50	=	3390.0	nM	PMID[25618019]
NPT5065	Protein Family	Voltage-gated L-type calcium channel	Homo sapiens	IC50	=	22500.0	nM	PMID[23812503]
NPT27	Others	Unspecified		Ratio	=	-46.0	n.a.	PMID[21051535]
NPT27	Others	Unspecified		Ratio	=	0.6	n.a.	PMID[21051535]
NPT27	Others	Unspecified		Ratio	=	0.5	n.a.	PMID[21051535]
NPT27	Others	Unspecified		Ratio	=	-16.0	n.a.	PMID[21051535]
NPT27	Others	Unspecified		Ratio	=	37.0	n.a.	PMID[21051535]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	13.0	nM	PMID[25998504]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	6.0	nM	PMID[25998504]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	73.0	nM	PMID[25998504]
NPT2	Others	Unspecified		Ratio IC50	=	12.17	n.a.	PMID[25998504]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	435.0	nM	PMID[25811651]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	0.73	ug.mL-1	PMID[26599534]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	15.0	%	PMID[28523107]
NPT2	Others	Unspecified		Ratio IC50	=	2.8	n.a.	PMID[28222315]
NPT2	Others	Unspecified		Ratio IC50	=	37.0	n.a.	PMID[28342398]
NPT2	Others	Unspecified		GI50	=	62900.0	nM	PMID[29995404]
NPT21723	CELL-LINE	Bone marrow cell	n.a.	GI50	=	7000.0	nM	PMID[29995404]
NPT17236	CELL-LINE	HCC78	Homo sapiens	IC50	=	13.83	nM	PMID[30108778]
NPT17236	CELL-LINE	HCC78	Homo sapiens	Activity	=	66.6	%	PMID[30108778]
NPT17236	CELL-LINE	HCC78	Homo sapiens	Activity	=	16.4	%	PMID[30108778]
NPT17236	CELL-LINE	HCC78	Homo sapiens	Activity	=	16.9	%	PMID[30108778]
NPT17236	CELL-LINE	HCC78	Homo sapiens	Activity	=	0.089	%	PMID[30108778]
NPT17236	CELL-LINE	HCC78	Homo sapiens	Activity	=	66.7	%	PMID[30108778]
NPT17236	CELL-LINE	HCC78	Homo sapiens	Activity	=	18.6	%	PMID[30108778]
NPT17236	CELL-LINE	HCC78	Homo sapiens	Activity	=	18.7	%	PMID[30108778]
NPT17236	CELL-LINE	HCC78	Homo sapiens	Activity	=	0.076	%	PMID[30108778]
NPT17236	CELL-LINE	HCC78	Homo sapiens	Activity	=	63.8	%	PMID[30108778]
NPT17236	CELL-LINE	HCC78	Homo sapiens	Activity	=	19.7	%	PMID[30108778]
NPT17236	CELL-LINE	HCC78	Homo sapiens	Activity	=	17.2	%	PMID[30108778]
NPT17236	CELL-LINE	HCC78	Homo sapiens	Activity	=	0.048	%	PMID[30108778]
NPT23410	PROTEIN COMPLEX	NEDD8 activating enzyme	Homo sapiens	EC50	=	1300.0	nM	PMID[29232579]
NPT23410	PROTEIN COMPLEX	NEDD8 activating enzyme	Homo sapiens	Activity	=	15.0	%	PMID[29232579]
NPT2	Others	Unspecified		Ratio IC50	=	37.0	n.a.	PMID[29945793]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	1501.0	nM	PMID[31465686]
NPT2	Others	Unspecified		IC50	=	37.4	nM	PMID[31465686]
NPT2	Others	Unspecified		Ratio IC50	=	77.2	n.a.	PMID[31465686]
NPT2	Others	Unspecified		Ratio IC50	=	3.5	n.a.	PMID[31465686]
NPT2	Others	Unspecified		Ratio IC50	=	40.1	n.a.	PMID[31465686]
NPT2	Others	Unspecified		IC50	=	40600.0	nM	PMID[31302589]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	14.55	%	DOI[10.6019/CHEMBL4495564]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	1.28	%	DOI[10.6019/CHEMBL4495565]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	DOI[10.6019/CHEMBL4651402]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	DOI[10.6019/CHEMBL4651402]
NPT2	Others	Unspecified		Inhibition	=	75.81	%	PMID[27236067]
NPT2	Others	Unspecified		Inhibition	=	82.5	%	PMID[27236067]
NPT27	Others	Unspecified		Activity	=	-6.6	%	PMID[27236067]
NPT27	Others	Unspecified		Activity	=	-0.8	%	PMID[27236067]
NPT28242	CELL-LINE	4T1.2	Mus musculus	Survival	=	26.0	day	PMID[28523107]
NPT28242	CELL-LINE	4T1.2	Mus musculus	Survival	=	60.0	%	PMID[28523107]
NPT27870	CELL-LINE	HL60/MX2	Homo sapiens	IC50	=	148.0	nM	PMID[28342398]
NPT27870	CELL-LINE	HL60/MX2	Homo sapiens	IC50	=	148.0	nM	PMID[29945793]
NPT28076	NUCLEIC-ACID	DNA	n.a.	Activity	=	5.0	%	PMID[31870833]

☑ 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 NPC478816 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	324
0.1-0.2	1804
0.2-0.3	9637
0.3-0.4	7955
0.4-0.5	12555
0.5-0.6	9636
0.6-0.7	765
0.7-0.8	20
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 NPC478816 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	193
0.1-0.2	618
0.2-0.3	993
0.3-0.4	1452
0.4-0.5	3233
0.5-0.6	2300
0.6-0.7	335
0.7-0.8	19
0.8-0.85	2
0.85-0.9	1
0.9-0.95	1
0.95-1	3

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