NPASS Compound

Structure

CID257236 OpenBabel06191716062D 38 41 0 0 0 0 0 0 0 0999 V2000 -5.9178 1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4541 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8216 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3335 0.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 2.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 2.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 2.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9178 0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6087 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0724 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7632 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0724 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7632 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9178 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6087 -2.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 1.4643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 0.4881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6087 0.4881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 -2.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9178 -2.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 30 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 16 31 2 0 0 0 0 18 26 2 0 0 0 0 18 29 1 0 0 0 0 19 24 1 0 0 0 0 19 27 2 0 0 0 0 20 26 1 0 0 0 0 20 28 2 0 0 0 0 21 23 1 0 0 0 0 21 32 2 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 2 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 35 1 0 0 0 0 27 36 1 0 0 0 0 28 37 1 0 0 0 0 29 38 1 0 0 0 0 30 38 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	516.18
Volume:	529.258
LogP:	6.09
LogD:	2.374
LogS:	-3.585
# Rotatable Bonds:	6
TPSA:	144.52
# H-Bond Aceptor:	8
# H-Bond Donor:	5
# Rings:	4
# Heavy Atoms:	8

MedChem Properties

QED Drug-Likeness Score:	0.216
Synthetic Accessibility Score:	3.314
Fsp3:	0.2
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	1
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.333
MDCK Permeability:	1.8047468984150328e-05
Pgp-inhibitor:	0.387
Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.061
20% Bioavailability (F20%):	0.019
30% Bioavailability (F30%):	0.016

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001
Plasma Protein Binding (PPB):	105.04615020751953%
Volume Distribution (VD):	0.21
Pgp-substrate:	0.4654953181743622%

ADMET: Metabolism

CYP1A2-inhibitor:	0.231
CYP1A2-substrate:	0.147
CYP2C19-inhibitor:	0.351
CYP2C19-substrate:	0.057
CYP2C9-inhibitor:	0.866
CYP2C9-substrate:	0.898
CYP2D6-inhibitor:	0.262
CYP2D6-substrate:	0.18
CYP3A4-inhibitor:	0.196
CYP3A4-substrate:	0.182

ADMET: Excretion

Clearance (CL):	2.334
Half-life (T1/2):	0.304

ADMET: Toxicity

hERG Blockers:	0.019
Human Hepatotoxicity (H-HT):	0.825
Drug-inuced Liver Injury (DILI):	0.942
AMES Toxicity:	0.029
Rat Oral Acute Toxicity:	0.255
Maximum Recommended Daily Dose:	0.564
Skin Sensitization:	0.955
Carcinogencity:	0.526
Eye Corrosion:	0.003
Eye Irritation:	0.881
Respiratory Toxicity:	0.116

Download Data

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

Natural Product: NPC257236

Natural Product ID:	NPC257236
*Common Name:**	Rottlerin
IUPAC Name:	(E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one
Synonyms:	Rottlerin
Standard InCHIKey:	DEZFNHCVIZBHBI-ZHACJKMWSA-N
Standard InCHI:	InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+
SMILES:	O=C(c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)/C=C/c1ccccc1
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL34241
PubChem CID:	5281847
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0002650] Diarylheptanoids [CHEMONTID:0002651] Linear diarylheptanoids

*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
NPO28717	Miconia myriantha	Species	Melastomataceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11678651]
NPO25967	Mallotus philippensis	Species	Euphorbiaceae	Eukaryota	n.a.	fruit	n.a.	PMID[12499591]
NPO25967	Mallotus philippensis	Species	Euphorbiaceae	Eukaryota	n.a.	fruit	n.a.	PMID[15516755]
NPO25967	Mallotus philippensis	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31318550]
NPO28899	Eupatorium hyssopifolium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29049	Sinoadina racemosa	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29365	Baileya multiradiata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29331	Pyrrosia sheareri	Species	Polypodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28899	Eupatorium hyssopifolium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29049	Sinoadina racemosa	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25967	Mallotus philippensis	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29365	Baileya multiradiata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29331	Pyrrosia sheareri	Species	Polypodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29331	Pyrrosia sheareri	Species	Polypodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29365	Baileya multiradiata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29331	Pyrrosia sheareri	Species	Polypodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28884	Cladonia cryptochlorophaea	Species	Cladoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29204	Picea breweriana	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29365	Baileya multiradiata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25967	Mallotus philippensis	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29345	Maytenus horrida	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29467	Virola elongata	Species	Myristicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29444	Erigeron linifolius	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27663	Onoseris lopezii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29259	Streptomyces toyocaensis	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO29049	Sinoadina racemosa	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29331	Pyrrosia sheareri	Species	Polypodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28806	Populus grandidentata	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28717	Miconia myriantha	Species	Melastomataceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28899	Eupatorium hyssopifolium	Species	Asteraceae	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
GI50	57
IC50	27
MIC	10
Others	171
Potency	117

Activity Type	# Activity
Cell Line	85
Individual Protein	194
NON-MOLECULAR	7
Organism	20
Others	22
Protein Complex	9
PROTEIN FAMILY	9
Protein-Protein Interaction	4
SINGLE PROTEIN	41

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	IC50	=	1200.0	nM	PMID[476355]
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	Inhibition	=	90.0	%	PMID[476355]
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	Inhibition	=	5.0	%	PMID[476355]
NPT1612	Individual Protein	MAP kinase-activated protein kinase 5	Homo sapiens	IC50	=	1900.0	nM	PMID[476356]
NPT607	Individual Protein	Beta-chymotrypsin	Homo sapiens	IC50	=	25000.0	nM	PMID[476356]
NPT1564	Individual Protein	Malate dehydrogenase	Thermus thermophilus	IC50	=	700.0	nM	PMID[476356]
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	Change in IC50	>	50.0	fold	PMID[476356]
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	Change in IC50	=	6.0	fold	PMID[476356]
NPT1158	Individual Protein	NAD-dependent deacetylase sirtuin 2	Homo sapiens	Inhibition	>	60.0	%	PMID[476357]
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	IC50	=	1800.0	nM	PMID[476358]
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	IC50	=	21000.0	nM	PMID[476358]
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	IC50	=	76000.0	nM	PMID[476358]
NPT3107	Individual Protein	Rho-associated protein kinase 2	Homo sapiens	Activity	=	90.0	%	PMID[476361]
NPT3106	Individual Protein	Ribosomal protein S6 kinase alpha 1	Homo sapiens	Activity	=	71.0	%	PMID[476361]
NPT1614	Individual Protein	MAP kinase p38 delta	Homo sapiens	Activity	=	86.0	%	PMID[476361]
NPT1615	Individual Protein	MAP kinase p38 gamma	Homo sapiens	Activity	=	97.0	%	PMID[476361]
NPT1695	Individual Protein	Serine/threonine-protein kinase PAK 4	Homo sapiens	Activity	=	37.0	%	PMID[476361]
NPT1696	Individual Protein	Serine/threonine-protein kinase PAK7	Homo sapiens	Activity	=	75.0	%	PMID[476361]
NPT1697	Individual Protein	Serine/threonine-protein kinase PAK6	Homo sapiens	Activity	=	94.0	%	PMID[476361]
NPT1699	Individual Protein	3-phosphoinositide dependent protein kinase-1	Homo sapiens	Activity	=	79.0	%	PMID[476361]
NPT1265	Individual Protein	Serine/threonine-protein kinase PIM1	Homo sapiens	Activity	=	58.0	%	PMID[476361]
NPT1700	Individual Protein	Serine/threonine-protein kinase PIM2	Homo sapiens	Activity	=	98.0	%	PMID[476361]
NPT1701	Individual Protein	Serine/threonine-protein kinase PIM3	Homo sapiens	Activity	=	14.0	%	PMID[476361]
NPT1703	Individual Protein	cAMP-dependent protein kinase alpha-catalytic subunit	Homo sapiens	Activity	=	69.0	%	PMID[476361]
NPT1430	Individual Protein	Serine/threonine-protein kinase AKT2	Homo sapiens	Activity	=	92.0	%	PMID[476361]
NPT182	Individual Protein	Protein kinase C alpha	Homo sapiens	Activity	=	73.0	%	PMID[476361]
NPT3455	Individual Protein	Protein kinase C zeta	Homo sapiens	Activity	=	104.0	%	PMID[476361]
NPT3364	Individual Protein	Protein kinase C mu	Homo sapiens	Activity	=	71.0	%	PMID[476361]
NPT3291	Individual Protein	Serine/threonine-protein kinase SRPK1	Homo sapiens	Activity	=	7.0	%	PMID[476361]
NPT1705	Individual Protein	Ribosomal protein S6 kinase alpha 3	Homo sapiens	Activity	=	67.0	%	PMID[476361]
NPT1611	Individual Protein	Ribosomal protein S6 kinase 1	Homo sapiens	Activity	=	69.0	%	PMID[476361]
NPT1448	Individual Protein	Serine/threonine-protein kinase Sgk1	Homo sapiens	Activity	=	76.0	%	PMID[476361]
NPT2626	Individual Protein	Myosin light chain kinase, smooth muscle	Homo sapiens	Activity	=	49.0	%	PMID[476361]
NPT3813	Individual Protein	Tyrosine-protein kinase SRC	Gallus gallus	Activity	=	80.0	%	PMID[476361]
NPT1433	Individual Protein	Serine/threonine-protein kinase Aurora-B	Homo sapiens	Activity	=	38.0	%	PMID[476361]
NPT3206	Individual Protein	Serine/threonine-protein kinase Aurora-C	Homo sapiens	Activity	=	54.0	%	PMID[476361]
NPT3344	Individual Protein	BR serine/threonine-protein kinase 2	Homo sapiens	Activity	=	92.0	%	PMID[476361]
NPT3232	Individual Protein	CaM kinase I alpha	Homo sapiens	Activity	=	86.0	%	PMID[476361]
NPT3248	Individual Protein	CaM-kinase kinase alpha	Homo sapiens	Activity	=	55.0	%	PMID[476361]
NPT1678	Individual Protein	CaM-kinase kinase beta	Homo sapiens	Activity	=	50.0	%	PMID[476361]
NPT1608	Individual Protein	Serine/threonine-protein kinase Chk1	Homo sapiens	Activity	=	95.0	%	PMID[476361]
NPT1680	Individual Protein	Serine/threonine-protein kinase Chk2	Homo sapiens	Activity	=	12.0	%	PMID[476361]
NPT3266	Individual Protein	Casein kinase I delta	Homo sapiens	Activity	=	87.0	%	PMID[476361]
NPT3113	Individual Protein	Tyrosine-protein kinase CSK	Homo sapiens	Activity	=	87.0	%	PMID[476361]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	Activity	=	82.0	%	PMID[476361]
NPT3399	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	Activity	=	87.0	%	PMID[476361]
NPT3460	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 3	Homo sapiens	Activity	=	39.0	%	PMID[476361]
NPT1344	Individual Protein	Serine/threonine-protein kinase EEF2K	Homo sapiens	Activity	=	84.0	%	PMID[476361]
NPT281	Individual Protein	MAP kinase ERK1	Homo sapiens	Activity	=	92.0	%	PMID[476361]
NPT282	Individual Protein	MAP kinase ERK2	Homo sapiens	Activity	=	88.0	%	PMID[476361]
NPT3363	Individual Protein	Mitogen-activated protein kinase 15	Homo sapiens	Activity	=	78.0	%	PMID[476361]
NPT591	Individual Protein	Glycogen synthase kinase-3 beta	Homo sapiens	Activity	=	82.0	%	PMID[476361]
NPT3331	Individual Protein	Serine/threonine-protein kinase MST2	Homo sapiens	Activity	=	63.0	%	PMID[476361]
NPT1658	Individual Protein	Serine/threonine-protein kinase NEK2	Homo sapiens	Activity	=	101.0	%	PMID[476361]
NPT1657	Individual Protein	Serine/threonine-protein kinase NEK6	Homo sapiens	Activity	=	92.0	%	PMID[476361]
NPT3284	Individual Protein	Serine/threonine-protein kinase NEK7	Homo sapiens	Activity	=	110.0	%	PMID[476361]
NPT283	Individual Protein	MAP kinase p38 alpha	Homo sapiens	Activity	=	110.0	%	PMID[476361]
NPT1616	Individual Protein	MAP kinase p38 beta	Homo sapiens	Activity	=	109.0	%	PMID[476361]
NPT3432	Individual Protein	Homeodomain-interacting protein kinase 2	Homo sapiens	Activity	=	77.0	%	PMID[476361]
NPT3409	Individual Protein	Homeodomain-interacting protein kinase 3	Homo sapiens	Activity	=	86.0	%	PMID[476361]
NPT1426	Individual Protein	c-Jun N-terminal kinase 1	Homo sapiens	Activity	=	72.0	%	PMID[476361]
NPT1427	Individual Protein	c-Jun N-terminal kinase 2	Homo sapiens	Activity	=	107.0	%	PMID[476361]
NPT3207	Individual Protein	c-Jun N-terminal kinase 3	Homo sapiens	Activity	=	80.0	%	PMID[476361]
NPT3815	Individual Protein	Tyrosine-protein kinase LCK	Mus musculus	Activity	=	81.0	%	PMID[476361]
NPT1441	Individual Protein	MAP kinase-activated protein kinase 2	Homo sapiens	Activity	=	43.0	%	PMID[476361]
NPT3461	Individual Protein	MAP kinase-activated protein kinase 3	Homo sapiens	Activity	=	56.0	%	PMID[476361]
NPT3280	Individual Protein	Serine/threonine-protein kinase c-TAK1	Homo sapiens	Activity	=	79.0	%	PMID[476361]
NPT3282	Individual Protein	Maternal embryonic leucine zipper kinase	Homo sapiens	Activity	=	70.0	%	PMID[476361]
NPT491	Individual Protein	Dual specificity mitogen-activated protein kinase kinase 1	Homo sapiens	Activity	=	83.0	%	PMID[476361]
NPT3283	Individual Protein	MAP kinase-interacting serine/threonine-protein kinase MNK1	Homo sapiens	Activity	=	85.0	%	PMID[476361]
NPT3213	Individual Protein	MAP kinase signal-integrating kinase 2	Homo sapiens	Activity	=	90.0	%	PMID[476361]
NPT1613	Individual Protein	Ribosomal protein S6 kinase alpha 5	Homo sapiens	Activity	=	82.0	%	PMID[476361]
NPT1612	Individual Protein	MAP kinase-activated protein kinase 5	Homo sapiens	Activity	=	36.0	%	PMID[476361]
NPT3357	Individual Protein	Protein kinase N2	Homo sapiens	Activity	=	80.0	%	PMID[476361]
NPT1441	Individual Protein	MAP kinase-activated protein kinase 2	Homo sapiens	IC50	=	5400.0	nM	PMID[476364]
NPT1612	Individual Protein	MAP kinase-activated protein kinase 5	Homo sapiens	IC50	=	1900.0	nM	PMID[476364]
NPT1608	Individual Protein	Serine/threonine-protein kinase Chk1	Homo sapiens	Inhibition	=	107.0	%	PMID[476364]
NPT13	Individual Protein	Tyrosine-protein kinase LCK	Homo sapiens	Inhibition	=	70.0	%	PMID[476364]
NPT1610	Individual Protein	Rho-associated protein kinase 2	Rattus norvegicus	Inhibition	=	88.0	%	PMID[476364]
NPT591	Individual Protein	Glycogen synthase kinase-3 beta	Homo sapiens	Inhibition	=	13.0	%	PMID[476364]
NPT1611	Individual Protein	Ribosomal protein S6 kinase 1	Homo sapiens	Inhibition	=	98.0	%	PMID[476364]
NPT1448	Individual Protein	Serine/threonine-protein kinase Sgk1	Homo sapiens	Inhibition	=	81.0	%	PMID[476364]
NPT1443	Individual Protein	Pyruvate dehydrogenase kinase isoform 1	Homo sapiens	Inhibition	=	36.0	%	PMID[476364]
NPT182	Individual Protein	Protein kinase C alpha	Homo sapiens	Inhibition	=	95.0	%	PMID[476364]
NPT1612	Individual Protein	MAP kinase-activated protein kinase 5	Homo sapiens	Inhibition	=	6.0	%	PMID[476364]
NPT1613	Individual Protein	Ribosomal protein S6 kinase alpha 5	Homo sapiens	Inhibition	=	38.0	%	PMID[476364]
NPT1441	Individual Protein	MAP kinase-activated protein kinase 2	Homo sapiens	Inhibition	=	5.0	%	PMID[476364]
NPT1614	Individual Protein	MAP kinase p38 delta	Homo sapiens	Inhibition	=	130.0	%	PMID[476364]
NPT1615	Individual Protein	MAP kinase p38 gamma	Homo sapiens	Inhibition	=	146.0	%	PMID[476364]
NPT1616	Individual Protein	MAP kinase p38 beta	Homo sapiens	Inhibition	=	127.0	%	PMID[476364]
NPT283	Individual Protein	MAP kinase p38 alpha	Homo sapiens	Inhibition	=	111.0	%	PMID[476364]
NPT1426	Individual Protein	c-Jun N-terminal kinase 1	Homo sapiens	Inhibition	=	49.0	%	PMID[476364]
NPT282	Individual Protein	MAP kinase ERK2	Homo sapiens	Inhibition	=	139.0	%	PMID[476364]
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	5011.9	nM	PMID[476367]
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	39810.7	nM	PMID[476368]
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	35481.3	nM	PMID[476367]
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	39810.7	nM	PMID[476369]
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	39810.7	nM	PMID[476370]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	39810.7	nM	PMID[476369]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	25118.9	nM	PMID[476367]
NPT442	Individual Protein	Ferritin light chain	Equus caballus	Potency	=	28183.8	nM	PMID[476367]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	44668.4	nM	PMID[476368]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	17782.8	nM	PMID[476369]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	7079.5	nM	PMID[476367]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	17782.8	nM	PMID[476369]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	12589.3	nM	PMID[476367]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	15848.9	nM	PMID[476368]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	5011.9	nM	PMID[476370]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	17782.8	nM	PMID[476368]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	15848.9	nM	PMID[476370]
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	15848.9	nM	PMID[476367]
NPT54	Individual Protein	Nonstructural protein 1	Influenza A virus	Potency	=	12589.3	nM	PMID[476367]
NPT442	Individual Protein	Ferritin light chain	Equus caballus	Potency	=	28183.8	nM	PMID[476368]
NPT442	Individual Protein	Ferritin light chain	Equus caballus	Potency	=	19952.6	nM	PMID[476370]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	25118.9	nM	PMID[476370]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	11220.2	nM	PMID[476368]
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	8912.5	nM	PMID[476367]
NPT58	Individual Protein	Bloom syndrome protein	Homo sapiens	Potency	=	31622.8	nM	PMID[476367]
NPT59	Individual Protein	DNA polymerase beta	Homo sapiens	Potency	=	22387.2	nM	PMID[476367]
NPT1416	Individual Protein	Neuropeptide S receptor	Homo sapiens	Potency	=	1000.0	nM	PMID[476367]
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	=	3981.1	nM	PMID[476367]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	16360.1	nM	PMID[476371]
NPT443	Individual Protein	Histone acetyltransferase GCN5	Homo sapiens	Potency	n.a.	3548.1	nM	PMID[476368]
NPT443	Individual Protein	Histone acetyltransferase GCN5	Homo sapiens	Potency	n.a.	25118.9	nM	PMID[476369]
NPT443	Individual Protein	Histone acetyltransferase GCN5	Homo sapiens	Potency	n.a.	11220.2	nM	PMID[476371]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	14125.4	nM	PMID[476368]
NPT1623	Individual Protein	DNA polymerase III	Bacillus subtilis (strain 168)	Potency	n.a.	18887.6	nM	PMID[476371]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	2119.2	nM	PMID[476371]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	14125.4	nM	PMID[476367]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	14125.4	nM	PMID[476370]
NPT62	Individual Protein	6-phospho-1-fructokinase	Trypanosoma brucei	Potency	n.a.	33807.8	nM	PMID[476371]
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	12589.3	nM	PMID[476371]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	29081.0	nM	PMID[476371]
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	n.a.	2592.9	nM	PMID[476367]
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	8912.5	nM	PMID[476368]
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	39810.7	nM	PMID[476371]
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	39810.7	nM	PMID[476369]
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	14125.4	nM	PMID[476370]
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency	n.a.	25118.9	nM	PMID[476371]
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	41839.8	nM	PMID[476371]
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	12589.3	nM	PMID[476369]
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	56234.1	nM	PMID[476372]
NPT71	Cell Line	HEK293	Homo sapiens	Potency	n.a.	12589.3	nM	PMID[476367]
NPT71	Cell Line	HEK293	Homo sapiens	Potency	n.a.	29081.0	nM	PMID[476371]
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[476371]
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	79432.8	nM	PMID[476369]
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	56234.1	nM	PMID[476371]
NPT368	Cell Line	SN12C	Homo sapiens	GI50	n.a.	2208.0	nM	PMID[476376]
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	n.a.	3140.51	nM	PMID[476376]
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	n.a.	2371.37	nM	PMID[476376]
NPT369	Cell Line	ACHN	Homo sapiens	GI50	n.a.	3507.52	nM	PMID[476376]
NPT371	Cell Line	UO-31	Homo sapiens	GI50	n.a.	2264.64	nM	PMID[476376]
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	n.a.	1621.81	nM	PMID[476376]
NPT90	Cell Line	DU-145	Homo sapiens	GI50	n.a.	3491.4	nM	PMID[476376]
NPT116	Cell Line	HL-60	Homo sapiens	GI50	n.a.	2636.33	nM	PMID[476376]
NPT374	Cell Line	SF-539	Homo sapiens	GI50	n.a.	2985.38	nM	PMID[476376]
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	n.a.	1870.68	nM	PMID[476376]
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	n.a.	2844.46	nM	PMID[476376]
NPT376	Cell Line	A498	Homo sapiens	GI50	n.a.	1945.36	nM	PMID[476376]
NPT111	Cell Line	K562	Homo sapiens	GI50	n.a.	1073.99	nM	PMID[476376]
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	n.a.	2703.96	nM	PMID[476376]
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	n.a.	1892.34	nM	PMID[476376]
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	2529.3	nM	PMID[476376]
NPT380	Cell Line	U-251	Homo sapiens	GI50	n.a.	2312.06	nM	PMID[476376]
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	n.a.	3083.19	nM	PMID[476376]
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	n.a.	3564.51	nM	PMID[476376]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	n.a.	2084.49	nM	PMID[476376]
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	n.a.	2338.84	nM	PMID[476376]
NPT384	Cell Line	TK-10	Homo sapiens	GI50	n.a.	2978.52	nM	PMID[476376]
NPT323	Cell Line	SW-620	Homo sapiens	GI50	n.a.	3191.54	nM	PMID[476376]
NPT386	Cell Line	KM12	Homo sapiens	GI50	n.a.	2805.43	nM	PMID[476376]
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	n.a.	1945.36	nM	PMID[476376]
NPT387	Cell Line	M14	Homo sapiens	GI50	n.a.	3228.49	nM	PMID[476376]
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	n.a.	2570.4	nM	PMID[476376]
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	n.a.	1794.73	nM	PMID[476376]
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	n.a.	2864.18	nM	PMID[476376]
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	n.a.	2792.54	nM	PMID[476376]
NPT457	Cell Line	BT-549	Homo sapiens	GI50	n.a.	2511.89	nM	PMID[476376]
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	n.a.	1339.68	nM	PMID[476376]
NPT81	Cell Line	A549	Homo sapiens	GI50	n.a.	986.28	nM	PMID[476376]
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	n.a.	2228.44	nM	PMID[476376]
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	n.a.	1273.5	nM	PMID[476376]
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	n.a.	2517.68	nM	PMID[476376]
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	n.a.	1819.7	nM	PMID[476376]
NPT395	Cell Line	SF-268	Homo sapiens	GI50	n.a.	3605.79	nM	PMID[476376]
NPT394	Cell Line	EKVX	Homo sapiens	GI50	n.a.	2679.17	nM	PMID[476376]
NPT306	Cell Line	PC-3	Homo sapiens	GI50	n.a.	1106.62	nM	PMID[476376]
NPT83	Cell Line	MCF7	Homo sapiens	GI50	n.a.	3126.08	nM	PMID[476376]
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	n.a.	4036.45	nM	PMID[476376]
NPT396	Cell Line	T47D	Homo sapiens	GI50	n.a.	1845.02	nM	PMID[476376]
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	n.a.	2944.42	nM	PMID[476376]
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	n.a.	2910.72	nM	PMID[476376]
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	n.a.	2951.21	nM	PMID[476376]
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50	n.a.	2735.27	nM	PMID[476376]
NPT399	Cell Line	SF-295	Homo sapiens	GI50	n.a.	2851.02	nM	PMID[476376]
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	n.a.	3104.56	nM	PMID[476376]
NPT401	Cell Line	786-0	Homo sapiens	GI50	n.a.	2851.02	nM	PMID[476376]
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50	n.a.	3647.54	nM	PMID[476376]
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	n.a.	2213.09	nM	PMID[476376]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	n.a.	2985.38	nM	PMID[476376]
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	n.a.	3451.44	nM	PMID[476376]
NPT139	Cell Line	HT-29	Homo sapiens	GI50	n.a.	3235.94	nM	PMID[476376]
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	n.a.	2864.18	nM	PMID[476376]
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	n.a.	1678.8	nM	PMID[476376]
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[476371]
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	15.75	%	PMID[476377]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	13335.9	nM	PMID[476369]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	19761.2	nM	PMID[476370]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	18356.4	nM	PMID[476368]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	29092.9	nM	PMID[476368]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	8912.5	nM	PMID[476372]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	17782.8	nM	PMID[476372]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	29855.4	nM	PMID[476369]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	17612.2	nM	PMID[476370]
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	89.0	%	PMID[476378]
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	61.0	%	PMID[476378]
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	28.0	%	PMID[476378]
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	18.0	%	PMID[476378]
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	4.0	%	PMID[476378]
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	63.0	%	PMID[476378]
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	33.0	%	PMID[476378]
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	84.0	%	PMID[476378]
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	12.0	%	PMID[476378]
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	46.0	%	PMID[476378]
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	42.0	%	PMID[476378]
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	80.0	%	PMID[476378]
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	31.0	%	PMID[476378]
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	58.0	%	PMID[476378]
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	64.0	%	PMID[476378]
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	7.0	%	PMID[476378]
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	26.0	%	PMID[476378]
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	67.0	%	PMID[476378]
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	19.6	%	PMID[476378]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	9000.0	nM	PMID[476378]
NPT306	Cell Line	PC-3	Homo sapiens	IC50	>	20000.0	nM	PMID[476378]
NPT783	Cell Line	MIA PaCa-2	Homo sapiens	IC50	=	8000.0	nM	PMID[476378]
NPT407	Cell Line	COLO 205	Homo sapiens	IC50	>	20000.0	nM	PMID[476378]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	20000.0	nM	PMID[476378]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	28183.8	nM	PMID[476370]
NPT654	Individual Protein	Beta-lactamase	Enterobacter cloacae	IC50	=	96000.0	nM	PMID[476380]
NPT654	Individual Protein	Beta-lactamase	Enterobacter cloacae	IC50	=	142000.0	nM	PMID[476380]
NPT654	Individual Protein	Beta-lactamase	Enterobacter cloacae	Inhibition	<	50.0	%	PMID[476380]
NPT1344	Individual Protein	Serine/threonine-protein kinase EEF2K	Homo sapiens	IC50	=	5300.0	nM	PMID[476384]
NPT881	Individual Protein	Protein kinase C delta	Homo sapiens	IC50	=	3000.0	nM	PMID[476356]
NPT2	Others	Unspecified		IC50	=	1200.0	nM	PMID[476356]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	FC	=	1.3	n.a.	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	FC	=	1.9	n.a.	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	FC	=	1.6	n.a.	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	FC	=	1.5	n.a.	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	FC	=	2.6	n.a.	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	FC	=	1.2	n.a.	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	FC	=	1.4	n.a.	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	FC	=	1.7	n.a.	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	FC	=	2.3	n.a.	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	FC	=	2.7	n.a.	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	FC	=	2.5	n.a.	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	FC	=	4.2	n.a.	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	FC	=	3.0	n.a.	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	FC	=	3.7	n.a.	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	FC	=	1.8	n.a.	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	FC	=	3.4	n.a.	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	FC	=	2.0	n.a.	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	Activity	=	35.7	%	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	Activity	=	44.7	%	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	Activity	=	31.3	%	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	Activity	=	36.9	%	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	Activity	=	34.8	%	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	Activity	=	20.7	%	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	Activity	=	40.7	%	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	Activity	=	22.3	%	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	Activity	=	11.8	%	PMID[476360]
NPT22923	SINGLE PROTEIN	AmpC	Escherichia coli	Activity	=	21.6	%	PMID[476360]
NPT2	Others	Unspecified		Activity	=	70.0	%	PMID[476361]
NPT728	Individual Protein	Serine/threonine-protein kinase AKT	Homo sapiens	Activity	=	88.0	%	PMID[476361]
NPT2	Others	Unspecified		Activity	=	108.0	%	PMID[476361]
NPT3814	Protein Complex	Cyclin-dependent kinase 2/cyclin A	Homo sapiens	Activity	=	93.0	%	PMID[476361]
NPT1609	Protein Complex	Casein kinase II	Homo sapiens	Activity	=	93.0	%	PMID[476361]
NPT981	Individual Protein	Inhibitor of nuclear factor kappa B kinase beta subunit	Homo sapiens	Activity	=	65.0	%	PMID[476361]
NPT831	Individual Protein	Serine/threonine-protein kinase PLK1	Homo sapiens	Activity	=	24.0	%	PMID[476361]
NPT25088	PROTEIN FAMILY	Janus Kinase (JAK)	Homo sapiens	Inhibition	>	65.0	%	PMID[476362]
NPT25088	PROTEIN FAMILY	Janus Kinase (JAK)	Homo sapiens	Inhibition	=	25.0	%	PMID[476362]
NPT207	Protein Family	MAP kinase p38	Homo sapiens	Inhibition	=	25.0	%	PMID[476362]
NPT22902	SINGLE PROTEIN	Eukaryotic peptide chain release factor GTP-binding subunit	Saccharomyces cerevisiae	Inhibition	=	99.4	%	PMID[476363]
NPT22902	SINGLE PROTEIN	Eukaryotic peptide chain release factor GTP-binding subunit	Saccharomyces cerevisiae	Inhibition	=	40.5	%	PMID[476363]
NPT2	Others	Unspecified		Inhibition	=	71.1	%	PMID[476363]
NPT881	Individual Protein	Protein kinase C delta	Homo sapiens	Inhibition	=	101.0	%	PMID[476364]
NPT2	Others	Unspecified		Inhibition	=	63.0	%	PMID[476364]
NPT1609	Protein Complex	Casein kinase II	Homo sapiens	Inhibition	=	103.0	%	PMID[476364]
NPT2	Others	Unspecified		Inhibition	=	98.0	%	PMID[476364]
NPT728	Individual Protein	Serine/threonine-protein kinase AKT	Homo sapiens	Inhibition	=	27.0	%	PMID[476364]
NPT2	Others	Unspecified		Inhibition	=	17.0	%	PMID[476364]
NPT2	Others	Unspecified		Inhibition	=	79.0	%	PMID[476364]
NPT2	Others	Unspecified		Inhibition	=	106.0	%	PMID[476364]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3981.07	nM	PMID[476365]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3162.28	nM	PMID[476365]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	10000.0	nM	PMID[476365]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	5011.87	nM	PMID[476365]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	=	7943.3	nM	PMID[476367]
NPT2	Others	Unspecified		Potency	=	2238.7	nM	PMID[476367]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	=	3981.1	nM	PMID[476367]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Potency	=	12995.3	nM	PMID[476371]
NPT93	Individual Protein	Survival motor neuron protein	Homo sapiens	Potency	=	19952.6	nM	PMID[476367]
NPT93	Individual Protein	Survival motor neuron protein	Homo sapiens	Potency	=	11220.2	nM	PMID[476368]
NPT93	Individual Protein	Survival motor neuron protein	Homo sapiens	Potency	=	11220.2	nM	PMID[476370]
NPT2	Others	Unspecified		Potency	=	12589.3	nM	PMID[476367]
NPT791	Individual Protein	Cruzipain	Trypanosoma cruzi	Potency	=	7943.3	nM	PMID[476367]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	=	3548.1	nM	PMID[476367]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	14125.4	nM	PMID[476368]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	39810.7	nM	PMID[476369]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	25118.9	nM	PMID[476367]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	17782.8	nM	PMID[476370]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	=	3162.3	nM	PMID[476367]
NPT796	Individual Protein	Peripheral myelin protein 22	Homo sapiens	Potency	=	47754.8	nM	PMID[476367]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	=	10000.0	nM	PMID[476367]
NPT791	Individual Protein	Cruzipain	Trypanosoma cruzi	Potency	=	35481.3	nM	PMID[476369]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	2511.9	nM	PMID[476367]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	10000.0	nM	PMID[476369]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	=	5623.4	nM	PMID[476367]
NPT2	Others	Unspecified		Potency	=	707.9	nM	PMID[476369]
NPT800	Individual Protein	M-phase phosphoprotein 8	Homo sapiens	Potency	n.a.	44668.4	nM	PMID[476367]
NPT800	Individual Protein	M-phase phosphoprotein 8	Homo sapiens	Potency	n.a.	18887.6	nM	PMID[476371]
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	2119.2	nM	PMID[476371]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	18526.0	nM	PMID[476367]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	14715.7	nM	PMID[476367]
NPT755	Individual Protein	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	Homo sapiens	Potency	n.a.	37933.0	nM	PMID[476371]
NPT533	Protein-Protein Interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	19952.6	nM	PMID[476368]
NPT533	Protein-Protein Interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	19952.6	nM	PMID[476370]
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	11220.2	nM	PMID[476371]
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	18887.6	nM	PMID[476367]
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	28183.8	nM	PMID[476372]
NPT803	Individual Protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	26679.5	nM	PMID[476371]
NPT803	Individual Protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	79432.8	nM	PMID[476372]
NPT698	Individual Protein	Regulator of G-protein signaling 4	Homo sapiens	Potency	n.a.	37685.8	nM	PMID[476370]
NPT698	Individual Protein	Regulator of G-protein signaling 4	Homo sapiens	Potency	n.a.	10621.3	nM	PMID[476371]
NPT8	Individual Protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	50118.7	nM	PMID[476372]
NPT8	Individual Protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	39810.7	nM	PMID[476367]
NPT9	Individual Protein	DNA polymerase eta	Homo sapiens	Potency	n.a.	25118.9	nM	PMID[476367]
NPT2	Others	Unspecified		Potency	n.a.	3162.3	nM	PMID[476373]
NPT2	Others	Unspecified		Potency	n.a.	3162.3	nM	PMID[476367]
NPT2	Others	Unspecified		Potency	n.a.	3162.3	nM	PMID[476374]
NPT2	Others	Unspecified		Potency	n.a.	3162.3	nM	PMID[476369]
NPT2	Others	Unspecified		Potency	n.a.	3162.3	nM	PMID[476370]
NPT2	Others	Unspecified		Potency	n.a.	3162.3	nM	PMID[476368]
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	4.24	%	PMID[476377]
NPT2	Others	Unspecified		Potency	n.a.	35481.3	nM	PMID[476372]
NPT861	Individual Protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Potency	n.a.	15848.9	nM	PMID[476372]
NPT2	Others	Unspecified		Potency	n.a.	12589.3	nM	PMID[476369]
NPT25303	PROTEIN COMPLEX	Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48	Homo sapiens	IC50	=	8000.0	nM	PMID[476379]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2000.0	nM	PMID[476381]
NPT35	Others	n.a.		Drug metabolism	=	2.0	%	PMID[476381]
NPT35	Others	n.a.		Drug metabolism	=	20.0	%	PMID[476381]
NPT878	Organism	Streptococcus mutans	Streptococcus mutans	MIC	=	15500.0	nM	PMID[476382]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	=	15500.0	nM	PMID[476382]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	>	100000.0	nM	PMID[476382]
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	15500.0	nM	PMID[476382]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	15500.0	nM	PMID[476382]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	>	100000.0	nM	PMID[476382]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	100000.0	nM	PMID[476382]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	15500.0	nM	PMID[476382]
NPT2909	Organism	Shigella flexneri	Shigella flexneri	MIC	>	100000.0	nM	PMID[476382]
NPT21772	PROTEIN COMPLEX	GroEL/GroES	Escherichia coli	Inhibition	=	98.0	%	PMID[476383]
NPT21772	PROTEIN COMPLEX	GroEL/GroES	Escherichia coli	Inhibition	=	96.0	%	PMID[476383]

☑ 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 NPC257236 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	390
0.1-0.2	1629
0.2-0.3	4128
0.3-0.4	11002
0.4-0.5	7344
0.5-0.6	3912
0.6-0.7	5996
0.7-0.8	4852
0.8-0.85	2032
0.85-0.9	963
0.9-0.95	426
0.95-1	23

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC278175
0.9643	High Similarity	NPC38219
0.964	High Similarity	NPC205006
0.964	High Similarity	NPC14871
0.964	High Similarity	NPC147688
0.964	High Similarity	NPC156590
0.964	High Similarity	NPC64908
0.964	High Similarity	NPC118840
0.9571	High Similarity	NPC11561
0.9571	High Similarity	NPC299080
0.9571	High Similarity	NPC78803
0.9571	High Similarity	NPC217083
0.9571	High Similarity	NPC226636
0.9571	High Similarity	NPC59739
0.9571	High Similarity	NPC62840
0.9571	High Similarity	NPC214236
0.9571	High Similarity	NPC293852
0.9568	High Similarity	NPC235239
0.9568	High Similarity	NPC261227
0.9568	High Similarity	NPC270883
0.9568	High Similarity	NPC172986
0.9568	High Similarity	NPC305355
0.9568	High Similarity	NPC475680
0.9514	High Similarity	NPC151973
0.9507	High Similarity	NPC228779
0.9504	High Similarity	NPC219915
0.95	High Similarity	NPC103362
0.95	High Similarity	NPC110969
0.9496	High Similarity	NPC220062
0.9496	High Similarity	NPC96565
0.9496	High Similarity	NPC216978
0.9496	High Similarity	NPC301217
0.9496	High Similarity	NPC303633
0.9496	High Similarity	NPC217186
0.9496	High Similarity	NPC55018
0.9496	High Similarity	NPC53181
0.9441	High Similarity	NPC23728
0.9441	High Similarity	NPC24673
0.9441	High Similarity	NPC201731
0.9441	High Similarity	NPC97716
0.9441	High Similarity	NPC110303
0.9441	High Similarity	NPC180477
0.9441	High Similarity	NPC104406
0.9441	High Similarity	NPC237635
0.9441	High Similarity	NPC79469
0.9437	High Similarity	NPC469953
0.9437	High Similarity	NPC234629
0.9437	High Similarity	NPC311741
0.9433	High Similarity	NPC144499
0.9429	High Similarity	NPC241100
0.9429	High Similarity	NPC150522
0.9429	High Similarity	NPC69769
0.9429	High Similarity	NPC159275
0.9424	High Similarity	NPC272844
0.9424	High Similarity	NPC248995
0.9424	High Similarity	NPC201395
0.9424	High Similarity	NPC254168
0.9375	High Similarity	NPC266572
0.9375	High Similarity	NPC132592
0.9375	High Similarity	NPC160821
0.9375	High Similarity	NPC6511
0.9371	High Similarity	NPC470131
0.9371	High Similarity	NPC57470
0.9371	High Similarity	NPC312973
0.9371	High Similarity	NPC88964
0.9371	High Similarity	NPC470647
0.9371	High Similarity	NPC142405
0.9371	High Similarity	NPC470134
0.9371	High Similarity	NPC54577
0.9371	High Similarity	NPC475052
0.9371	High Similarity	NPC83357
0.9371	High Similarity	NPC473078
0.9371	High Similarity	NPC20488
0.9371	High Similarity	NPC246948
0.9371	High Similarity	NPC301276
0.9371	High Similarity	NPC111786
0.9371	High Similarity	NPC220418
0.9371	High Similarity	NPC109183
0.9371	High Similarity	NPC470133
0.9371	High Similarity	NPC195621
0.9371	High Similarity	NPC267375
0.9371	High Similarity	NPC176229
0.9371	High Similarity	NPC214774
0.9371	High Similarity	NPC67805
0.9371	High Similarity	NPC470132
0.9366	High Similarity	NPC18585
0.9366	High Similarity	NPC106985
0.9366	High Similarity	NPC166138
0.9362	High Similarity	NPC282300
0.9357	High Similarity	NPC18260
0.9357	High Similarity	NPC78913
0.9357	High Similarity	NPC240305
0.931	High Similarity	NPC291746
0.931	High Similarity	NPC288840
0.931	High Similarity	NPC37208
0.931	High Similarity	NPC221868
0.9306	High Similarity	NPC297886
0.9306	High Similarity	NPC140120
0.9306	High Similarity	NPC249942
0.9306	High Similarity	NPC14001
0.9306	High Similarity	NPC296998
0.9306	High Similarity	NPC283234
0.9306	High Similarity	NPC166757
0.9306	High Similarity	NPC473077
0.9301	High Similarity	NPC319752
0.9301	High Similarity	NPC470135
0.9301	High Similarity	NPC39045
0.9301	High Similarity	NPC209040
0.9301	High Similarity	NPC470136
0.9296	High Similarity	NPC200694
0.9296	High Similarity	NPC36181
0.9286	High Similarity	NPC243528
0.9286	High Similarity	NPC470669
0.9286	High Similarity	NPC470668
0.9286	High Similarity	NPC251681
0.9281	High Similarity	NPC13408
0.9247	High Similarity	NPC188403
0.9241	High Similarity	NPC244407
0.9241	High Similarity	NPC272194
0.9241	High Similarity	NPC469933
0.9241	High Similarity	NPC296869
0.9241	High Similarity	NPC208303
0.9241	High Similarity	NPC321623
0.9241	High Similarity	NPC161191
0.9241	High Similarity	NPC161864
0.9241	High Similarity	NPC189087
0.9236	High Similarity	NPC474161
0.9236	High Similarity	NPC477955
0.9236	High Similarity	NPC124729
0.9236	High Similarity	NPC476088
0.9231	High Similarity	NPC112791
0.9231	High Similarity	NPC164980
0.9231	High Similarity	NPC9117
0.9231	High Similarity	NPC87609
0.9231	High Similarity	NPC196459
0.9231	High Similarity	NPC188632
0.9231	High Similarity	NPC190637
0.9231	High Similarity	NPC310130
0.9231	High Similarity	NPC212932
0.9231	High Similarity	NPC68104
0.9231	High Similarity	NPC91560
0.9231	High Similarity	NPC11700
0.9231	High Similarity	NPC293053
0.9231	High Similarity	NPC75049
0.9231	High Similarity	NPC478086
0.9231	High Similarity	NPC221432
0.9231	High Similarity	NPC24821
0.9231	High Similarity	NPC39329
0.9231	High Similarity	NPC94794
0.9231	High Similarity	NPC169591
0.9231	High Similarity	NPC175504
0.9231	High Similarity	NPC214166
0.9231	High Similarity	NPC143896
0.9231	High Similarity	NPC470296
0.9231	High Similarity	NPC149026
0.9231	High Similarity	NPC257097
0.9231	High Similarity	NPC316816
0.9231	High Similarity	NPC150408
0.9225	High Similarity	NPC3188
0.9225	High Similarity	NPC110038
0.9225	High Similarity	NPC26238
0.9225	High Similarity	NPC248372
0.922	High Similarity	NPC283429
0.922	High Similarity	NPC23257
0.9214	High Similarity	NPC228661
0.9214	High Similarity	NPC317119
0.9214	High Similarity	NPC250266
0.9214	High Similarity	NPC157855
0.9214	High Similarity	NPC266597
0.9209	High Similarity	NPC151113
0.9209	High Similarity	NPC156092
0.9209	High Similarity	NPC101752
0.9195	High Similarity	NPC56049
0.9195	High Similarity	NPC54830
0.9189	High Similarity	NPC71061
0.9189	High Similarity	NPC303485
0.9189	High Similarity	NPC290830
0.9189	High Similarity	NPC72425
0.9189	High Similarity	NPC194593
0.9184	High Similarity	NPC111112
0.9184	High Similarity	NPC67322
0.9184	High Similarity	NPC305965
0.9184	High Similarity	NPC138299
0.9184	High Similarity	NPC222713
0.9178	High Similarity	NPC164205
0.9178	High Similarity	NPC10027
0.9178	High Similarity	NPC5173
0.9178	High Similarity	NPC469932
0.9178	High Similarity	NPC104236
0.9178	High Similarity	NPC3642
0.9178	High Similarity	NPC65775
0.9167	High Similarity	NPC178627
0.9167	High Similarity	NPC197252
0.9167	High Similarity	NPC1886
0.9167	High Similarity	NPC326500
0.9167	High Similarity	NPC469935
0.9167	High Similarity	NPC473015
0.9167	High Similarity	NPC236766
0.9167	High Similarity	NPC273538
0.9167	High Similarity	NPC196137

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 NPC257236 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	354
0.1-0.2	966
0.2-0.3	1467
0.3-0.4	2685
0.4-0.5	1937
0.5-0.6	1181
0.6-0.7	362
0.7-0.8	147
0.8-0.85	33
0.85-0.9	16
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD7410	Clinical (unspecified phase)
0.9184	High Similarity	NPD7411	Suspended
0.9167	High Similarity	NPD4378	Clinical (unspecified phase)
0.9	High Similarity	NPD8443	Clinical (unspecified phase)
0.8881	High Similarity	NPD1549	Phase 2
0.8859	High Similarity	NPD4380	Phase 2
0.8811	High Similarity	NPD1550	Clinical (unspecified phase)
0.8811	High Similarity	NPD1552	Clinical (unspecified phase)
0.8803	High Similarity	NPD1510	Phase 2
0.8786	High Similarity	NPD1240	Approved
0.8741	High Similarity	NPD2796	Approved
0.8662	High Similarity	NPD7852	Clinical (unspecified phase)
0.8662	High Similarity	NPD1607	Approved
0.8636	High Similarity	NPD7075	Discontinued
0.8618	High Similarity	NPD6801	Discontinued
0.8571	High Similarity	NPD7768	Phase 2
0.8562	High Similarity	NPD7421	Clinical (unspecified phase)
0.8562	High Similarity	NPD2393	Clinical (unspecified phase)
0.8562	High Similarity	NPD7819	Suspended
0.8516	High Similarity	NPD3749	Approved
0.8516	High Similarity	NPD4381	Clinical (unspecified phase)
0.8503	High Similarity	NPD3750	Approved
0.8471	Intermediate Similarity	NPD6959	Discontinued
0.8456	Intermediate Similarity	NPD1511	Approved
0.8442	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD1512	Approved
0.8333	Intermediate Similarity	NPD6799	Approved
0.8323	Intermediate Similarity	NPD2801	Approved
0.8313	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8313	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8313	Intermediate Similarity	NPD6166	Phase 2
0.8311	Intermediate Similarity	NPD2800	Approved
0.8276	Intermediate Similarity	NPD6651	Approved
0.8272	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8258	Intermediate Similarity	NPD1934	Approved
0.8188	Intermediate Similarity	NPD1243	Approved
0.817	Intermediate Similarity	NPD5403	Approved
0.8163	Intermediate Similarity	NPD3748	Approved
0.8129	Intermediate Similarity	NPD6599	Discontinued
0.8125	Intermediate Similarity	NPD2313	Discontinued
0.8101	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8101	Intermediate Similarity	NPD3882	Suspended
0.8075	Intermediate Similarity	NPD6232	Discontinued
0.8054	Intermediate Similarity	NPD2344	Approved
0.8041	Intermediate Similarity	NPD2799	Discontinued
0.8039	Intermediate Similarity	NPD5401	Approved
0.8038	Intermediate Similarity	NPD3817	Phase 2
0.8037	Intermediate Similarity	NPD7473	Discontinued
0.8	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD3818	Discontinued
0.7987	Intermediate Similarity	NPD2935	Discontinued
0.7987	Intermediate Similarity	NPD1551	Phase 2
0.7974	Intermediate Similarity	NPD7390	Discontinued
0.7952	Intermediate Similarity	NPD5953	Discontinued
0.795	Intermediate Similarity	NPD5494	Approved
0.7949	Intermediate Similarity	NPD3226	Approved
0.7939	Intermediate Similarity	NPD7054	Approved
0.7935	Intermediate Similarity	NPD920	Approved
0.7919	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7908	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7904	Intermediate Similarity	NPD6559	Discontinued
0.7902	Intermediate Similarity	NPD1203	Approved
0.7892	Intermediate Similarity	NPD7074	Phase 3
0.7892	Intermediate Similarity	NPD7472	Approved
0.7862	Intermediate Similarity	NPD4908	Phase 1
0.7857	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7844	Intermediate Similarity	NPD6797	Phase 2
0.7843	Intermediate Similarity	NPD2309	Approved
0.7831	Intermediate Similarity	NPD5844	Phase 1
0.7831	Intermediate Similarity	NPD7286	Phase 2
0.7829	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7812	Intermediate Similarity	NPD5402	Approved
0.7806	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7806	Intermediate Similarity	NPD2533	Approved
0.7806	Intermediate Similarity	NPD2532	Approved
0.7806	Intermediate Similarity	NPD2534	Approved
0.7798	Intermediate Similarity	NPD7251	Discontinued
0.7778	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7755	Intermediate Similarity	NPD3268	Approved
0.7751	Intermediate Similarity	NPD7808	Phase 3
0.7748	Intermediate Similarity	NPD6100	Approved
0.7748	Intermediate Similarity	NPD6099	Approved
0.774	Intermediate Similarity	NPD6832	Phase 2
0.7724	Intermediate Similarity	NPD2798	Approved
0.7718	Intermediate Similarity	NPD5124	Phase 1
0.7718	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD2346	Discontinued
0.7692	Intermediate Similarity	NPD9717	Approved
0.7682	Intermediate Similarity	NPD7033	Discontinued
0.7682	Intermediate Similarity	NPD4308	Phase 3
0.7662	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7655	Intermediate Similarity	NPD2797	Approved
0.7651	Intermediate Similarity	NPD943	Approved
0.7647	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7633	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7632	Intermediate Similarity	NPD5405	Approved
0.7632	Intermediate Similarity	NPD5406	Approved
0.7632	Intermediate Similarity	NPD5404	Approved
0.7632	Intermediate Similarity	NPD5408	Approved
0.7622	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD422	Phase 1
0.7595	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.759	Intermediate Similarity	NPD3926	Phase 2
0.7589	Intermediate Similarity	NPD1548	Phase 1
0.7586	Intermediate Similarity	NPD3225	Approved
0.7586	Intermediate Similarity	NPD4287	Approved
0.7562	Intermediate Similarity	NPD6585	Discontinued
0.7561	Intermediate Similarity	NPD919	Approved
0.7548	Intermediate Similarity	NPD4628	Phase 3
0.7531	Intermediate Similarity	NPD1465	Phase 2
0.7517	Intermediate Similarity	NPD3764	Approved
0.7514	Intermediate Similarity	NPD4360	Phase 2
0.7514	Intermediate Similarity	NPD4363	Phase 3
0.7485	Intermediate Similarity	NPD4288	Approved
0.747	Intermediate Similarity	NPD1247	Approved
0.745	Intermediate Similarity	NPD4625	Phase 3
0.7436	Intermediate Similarity	NPD7003	Approved
0.7417	Intermediate Similarity	NPD4307	Phase 2
0.7415	Intermediate Similarity	NPD3267	Approved
0.7415	Intermediate Similarity	NPD3266	Approved
0.7407	Intermediate Similarity	NPD5889	Approved
0.7407	Intermediate Similarity	NPD5890	Approved
0.7401	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD7458	Discontinued
0.7391	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD1610	Phase 2
0.7374	Intermediate Similarity	NPD4361	Phase 2
0.7374	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD2654	Approved
0.7368	Intermediate Similarity	NPD1729	Discontinued
0.7358	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD7584	Approved
0.7329	Intermediate Similarity	NPD3972	Approved
0.7312	Intermediate Similarity	NPD5049	Phase 3
0.7301	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD8312	Approved
0.7299	Intermediate Similarity	NPD8313	Approved
0.7297	Intermediate Similarity	NPD1470	Approved
0.7285	Intermediate Similarity	NPD1296	Phase 2
0.7285	Intermediate Similarity	NPD6798	Discontinued
0.7273	Intermediate Similarity	NPD2296	Approved
0.726	Intermediate Similarity	NPD1201	Approved
0.7256	Intermediate Similarity	NPD7577	Discontinued
0.7255	Intermediate Similarity	NPD1933	Approved
0.7251	Intermediate Similarity	NPD5940	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD9545	Approved
0.7219	Intermediate Similarity	NPD7229	Phase 3
0.7219	Intermediate Similarity	NPD5711	Approved
0.7219	Intermediate Similarity	NPD5710	Approved
0.7213	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD1608	Approved
0.7203	Intermediate Similarity	NPD9493	Approved
0.7191	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD7213	Phase 3
0.7188	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD7212	Phase 2
0.7181	Intermediate Similarity	NPD1164	Approved
0.7172	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD411	Approved
0.717	Intermediate Similarity	NPD2354	Approved
0.7162	Intermediate Similarity	NPD4749	Approved
0.716	Intermediate Similarity	NPD7199	Phase 2
0.7152	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD7177	Discontinued
0.7151	Intermediate Similarity	NPD3751	Discontinued
0.7143	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7447	Phase 1
0.7143	Intermediate Similarity	NPD447	Suspended
0.7134	Intermediate Similarity	NPD1471	Phase 3
0.712	Intermediate Similarity	NPD6780	Approved
0.712	Intermediate Similarity	NPD6778	Approved
0.712	Intermediate Similarity	NPD6782	Approved
0.712	Intermediate Similarity	NPD6777	Approved
0.712	Intermediate Similarity	NPD6779	Approved
0.712	Intermediate Similarity	NPD6781	Approved
0.712	Intermediate Similarity	NPD6776	Approved
0.7113	Intermediate Similarity	NPD1241	Discontinued
0.7108	Intermediate Similarity	NPD8455	Phase 2
0.7086	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD6104	Discontinued
0.7083	Intermediate Similarity	NPD6971	Discontinued
0.7076	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD3295	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD7871	Phase 2
0.7059	Intermediate Similarity	NPD7870	Phase 2
0.7052	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD6844	Discontinued
0.7037	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD230	Phase 1
0.7025	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD2353	Approved
0.702	Intermediate Similarity	NPD1019	Discontinued
0.7019	Intermediate Similarity	NPD7440	Discontinued
0.7018	Intermediate Similarity	NPD3787	Discontinued
0.7013	Intermediate Similarity	NPD6233	Phase 2
0.7007	Intermediate Similarity	NPD17	Approved

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