NPASS Compound

Structure

NPC484463 OpenBabel06302215222D 29 32 0 0 1 0 0 0 0 0999 V2000 7.9073 -0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9128 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4128 -1.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4347 -1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 N 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 -0.7071 -0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8660 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 2.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 3.8978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 4.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 5.5136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6577 5.2548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 4.2561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 3.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2437 -0.0933 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 29 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 19 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 1 0 0 0 17 18 1 1 0 0 0 18 19 1 0 0 0 0 20 21 2 3 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 23 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	434.19
Volume:	441.118
LogP:	2.643
LogD:	1.769
LogS:	-3.687
# Rotatable Bonds:	7
TPSA:	116.2
# H-Bond Aceptor:	8
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	8

MedChem Properties

QED Drug-Likeness Score:	0.23
Synthetic Accessibility Score:	5.078
Fsp3:	0.565
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	3
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.93
MDCK Permeability:	4.844887007493526e-05
Pgp-inhibitor:	0.024
Pgp-substrate:	0.0
Human Intestinal Absorption (HIA):	0.947
20% Bioavailability (F20%):	0.071
30% Bioavailability (F30%):	0.985

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.728
Plasma Protein Binding (PPB):	86.8829574584961%
Volume Distribution (VD):	0.641
Pgp-substrate:	13.524068832397461%

ADMET: Metabolism

CYP1A2-inhibitor:	0.054
CYP1A2-substrate:	0.07
CYP2C19-inhibitor:	0.325
CYP2C19-substrate:	0.072
CYP2C9-inhibitor:	0.168
CYP2C9-substrate:	0.054
CYP2D6-inhibitor:	0.118
CYP2D6-substrate:	0.08
CYP3A4-inhibitor:	0.43
CYP3A4-substrate:	0.163

ADMET: Excretion

Clearance (CL):	4.807
Half-life (T1/2):	0.165

ADMET: Toxicity

hERG Blockers:	0.002
Human Hepatotoxicity (H-HT):	0.56
Drug-inuced Liver Injury (DILI):	0.886
AMES Toxicity:	0.178
Rat Oral Acute Toxicity:	0.877
Maximum Recommended Daily Dose:	0.083
Skin Sensitization:	0.339
Carcinogencity:	0.241
Eye Corrosion:	0.018
Eye Irritation:	0.01
Respiratory Toxicity:	0.566

Download Data

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

Natural Product: NPC484463

Natural Product ID:	NPC484463
*Common Name:**	MLYYVTUWGNIJIB-BXKDBHETSA-N
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	MLYYVTUWGNIJIB-BXKDBHETSA-N
Standard InCHI:	InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1
SMILES:	Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H]([C@H]3SC2)N=C(Cn2cnnn2)O)s1
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	33255
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000002] Organoheterocyclic compounds [CHEMONTID:0000160] Lactams [CHEMONTID:0000162] Beta lactams [CHEMONTID:0000168] Cephems [CHEMONTID:0000173] Cephalosporins

*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
NPO40270	Penicillium fuscum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28326781]
NPO40905	Penicillium camembertii	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28326781]
NPO40267	Penicillium clavigerum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28326781]

☑ 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
ED50	6
IC50	8
Ki	7
MIC	180
Others	208

Activity Type	# Activity
Cell Line	8
Individual Protein	8
NON-MOLECULAR	6
Organism	380
Others	4
SINGLE PROTEIN	1
Uncleic Acid	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1237	Individual Protein	Oligopeptide transporter small intestine isoform	Homo sapiens	Ki	>	30000000.0	nM	PMID[15974593]
NPT2351	Cell Line	MG-63	Homo sapiens	IC20	=	230.0	ug ml-1	PMID[17088489]
NPT2351	Cell Line	MG-63	Homo sapiens	IC50	>	400.0	ug.mL-1	PMID[17088489]
NPT2351	Cell Line	MG-63	Homo sapiens	IC20	=	400.0	ug ml-1	PMID[17088489]
NPT165	Cell Line	HeLa	Homo sapiens	IC20	=	270.0	ug ml-1	PMID[17088489]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	400.0	ug.mL-1	PMID[17088489]
NPT165	Cell Line	HeLa	Homo sapiens	IC20	>	400.0	ug ml-1	PMID[17088489]
NPT1472	Individual Protein	Solute carrier family 22 member 11	Homo sapiens	Ki	=	1740.0	nM	PMID[11909604]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC20	=	380.0	ug ml-1	PMID[17088489]
NPT2	Others	Unspecified		IC20	>	400.0	ug ml-1	PMID[17088489]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	>	400.0	ug.mL-1	PMID[17088489]
NPT2	Others	Unspecified		IC50	>	400.0	ug.mL-1	PMID[17088489]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	100.0	%	PMID[17116664]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	0.0	%	PMID[17116664]
NPT4840	Organism	Staphylococcus lugdunensis	Staphylococcus lugdunensis	MIC50	=	0.25	ug.mL-1	PMID[17158933]
NPT4840	Organism	Staphylococcus lugdunensis	Staphylococcus lugdunensis	MIC90	=	0.5	ug.mL-1	PMID[17158933]
NPT4840	Organism	Staphylococcus lugdunensis	Staphylococcus lugdunensis	MBC50	=	0.5	ug ml-1	PMID[17158933]
NPT4840	Organism	Staphylococcus lugdunensis	Staphylococcus lugdunensis	MBC90	=	1.0	ug ml-1	PMID[17158933]
NPT4840	Organism	Staphylococcus lugdunensis	Staphylococcus lugdunensis	Activity	=	13.0	%	PMID[17158933]
NPT4840	Organism	Staphylococcus lugdunensis	Staphylococcus lugdunensis	Activity	=	7.0	%	PMID[17158933]
NPT4840	Organism	Staphylococcus lugdunensis	Staphylococcus lugdunensis	Activity	=	80.0	%	PMID[17158933]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	30.0	mm	PMID[17570664]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	2.0	mm	PMID[17570664]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC50	>	16.0	ug.mL-1	PMID[17371815]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC90	>	16.0	ug.mL-1	PMID[17371815]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	100.0	%	PMID[17371815]
NPT5579	Organism	Aeromonas punctata	Aeromonas caviae	MIC	=	1024.0	ug.mL-1	PMID[17938180]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	256.0	ug.mL-1	PMID[17938180]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	<=	1.0	ug.mL-1	PMID[17938180]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	>=	18.0	mm	PMID[17606675]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	<=	14.0	mm	PMID[17606675]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	5.0	%	PMID[17606675]
NPT6330	Organism	Chryseobacterium indologenes	Chryseobacterium indologenes	Activity	=	64.0	ug ml-1	PMID[17470648]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	64.0	ug ml-1	PMID[17470648]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	1.0	ug ml-1	PMID[17470648]
NPT2	Others	Unspecified		Activity	=	2.1	%	PMID[17470648]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.5	ug.mL-1	PMID[17908947]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	16.0	ug.mL-1	PMID[17908947]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	200.0	ug.mL-1	PMID[18070966]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	12.5	ug.mL-1	PMID[18070966]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	400.0	ug.mL-1	PMID[18070966]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	100.0	ug.mL-1	PMID[18070966]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.5	ug.mL-1	PMID[19884364]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16.0	ug.mL-1	PMID[19884364]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	1090.0	mm3	PMID[19884364]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	987.0	mm3	PMID[19884364]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	877.0	mm3	PMID[19884364]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	781.0	mm3	PMID[19884364]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	1383.0	mm3	PMID[19884364]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	1300.0	mm3	PMID[19884364]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	1070.0	mm3	PMID[19884364]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	912.0	mm3	PMID[19884364]
NPT1863	Organism	Staphylococcus saprophyticus	Staphylococcus saprophyticus	MIC50	=	1.0	ug.mL-1	PMID[18362191]
NPT1863	Organism	Staphylococcus saprophyticus	Staphylococcus saprophyticus	MIC90	=	2.0	ug.mL-1	PMID[18362191]
NPT1863	Organism	Staphylococcus saprophyticus	Staphylococcus saprophyticus	MIC	=	16.0	ug.mL-1	PMID[18362191]
NPT1863	Organism	Staphylococcus saprophyticus	Staphylococcus saprophyticus	MIC	=	32.0	ug.mL-1	PMID[18362191]
NPT1863	Organism	Staphylococcus saprophyticus	Staphylococcus saprophyticus	MIC	=	1.0	ug.mL-1	PMID[18362191]
NPT1863	Organism	Staphylococcus saprophyticus	Staphylococcus saprophyticus	MIC	=	4.0	ug.mL-1	PMID[18362191]
NPT1863	Organism	Staphylococcus saprophyticus	Staphylococcus saprophyticus	MIC	=	128.0	ug.mL-1	PMID[18362191]
NPT1863	Organism	Staphylococcus saprophyticus	Staphylococcus saprophyticus	MIC	=	64.0	ug.mL-1	PMID[18362191]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	>=	64.0	ug.mL-1	PMID[18426899]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>=	64.0	ug.mL-1	PMID[18426899]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	<=	4.0	ug.mL-1	PMID[18426899]
NPT1248	Organism	Serratia marcescens	Serratia marcescens	MIC	>	64.0	ug.mL-1	PMID[18160520]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	32.0	ug.mL-1	PMID[18160520]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	4.0	ug.mL-1	PMID[18160520]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	1.0	ug.mL-1	PMID[18160520]
NPT720	Organism	Enterobacter aerogenes	Enterobacter aerogenes	MIC	>	64.0	ug.mL-1	PMID[18160520]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	16.0	ug.mL-1	PMID[19001117]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	<=	16.0	ug.mL-1	PMID[19001117]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	0.0	%	PMID[18285482]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	Activity	=	0.0	%	PMID[18285482]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	100.0	%	PMID[18285482]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	Activity	=	100.0	%	PMID[18285482]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Activity	=	4.9	%	PMID[18285482]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Activity	=	6.2	%	PMID[18285482]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Activity	=	7.7	%	PMID[18285482]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Activity	=	7.8	%	PMID[18285482]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	8.6	%	PMID[18285482]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	11.5	%	PMID[18285482]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	20.1	%	PMID[18285482]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	21.9	%	PMID[18285482]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	25.8	%	PMID[18285482]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	Activity	=	83.3	%	PMID[18285482]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	Activity	=	88.9	%	PMID[18285482]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	Activity	=	89.7	%	PMID[18285482]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	Activity	=	94.1	%	PMID[18285482]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	Activity	=	100.0	%	PMID[18285482]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	1.0	ug.mL-1	PMID[18490507]
NPT2710	Organism	Streptococcus agalactiae	Streptococcus agalactiae	MIC	=	0.12	ug.mL-1	PMID[18490507]
NPT2710	Organism	Streptococcus agalactiae	Streptococcus agalactiae	MIC	=	2.0	ug.mL-1	PMID[18490507]
NPT2710	Organism	Streptococcus agalactiae	Streptococcus agalactiae	MIC	=	1.0	ug.mL-1	PMID[18490507]
NPT2710	Organism	Streptococcus agalactiae	Streptococcus agalactiae	MIC	=	0.5	ug.mL-1	PMID[18490507]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4.0	ug.mL-1	PMID[18443121]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	8.0	ug.mL-1	PMID[18443121]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	>	128.0	ug.mL-1	PMID[18443121]
NPT5308	Organism	Streptococcus sp. group B	Streptococcus sp. group B	MIC	=	0.25	ug.mL-1	PMID[18541727]
NPT5308	Organism	Streptococcus sp. group B	Streptococcus sp. group B	MIC	=	0.5	ug.mL-1	PMID[18541727]
NPT5308	Organism	Streptococcus sp. group B	Streptococcus sp. group B	MIC	=	1.0	ug.mL-1	PMID[18541727]
NPT5308	Organism	Streptococcus sp. group B	Streptococcus sp. group B	MIC	=	0.12	ug.mL-1	PMID[18541727]
NPT5308	Organism	Streptococcus sp. group B	Streptococcus sp. group B	MIC	=	16.0	ug.mL-1	PMID[18541727]
NPT5308	Organism	Streptococcus sp. group B	Streptococcus sp. group B	MIC	=	2.0	ug.mL-1	PMID[18541727]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC50	=	32.0	ug.mL-1	PMID[18936188]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	Activity	=	0.0	%	PMID[18936188]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	Activity	=	235.0	%	PMID[18936188]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC90	=	32.0	ug.mL-1	PMID[18936188]
NPT1243	Organism	Shigella sonnei	Shigella sonnei	MIC	>	16.0	ug.mL-1	PMID[18955524]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	16.0	ug.mL-1	PMID[18955524]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	<=	1.0	ug.mL-1	PMID[18955524]
NPT317	Uncleic Acid	Nucleic Acid		Ratio	=	5.0	n.a.	PMID[19075069]
NPT27	Others	Unspecified		Ratio	=	0.25	n.a.	PMID[19075069]
NPT317	Uncleic Acid	Nucleic Acid		Ratio	=	60.75	n.a.	PMID[19075069]
NPT1238	Organism	Staphylococcus	Staphylococcus	MIC90	=	1.0	ug.mL-1	PMID[19075069]
NPT174	Organism	Streptococcus	Streptococcus	MIC90	=	0.1	ug.mL-1	PMID[19075069]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	2.0	ug.mL-1	PMID[19114677]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	32.0	ug.mL-1	PMID[19114677]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	16.0	ug.mL-1	PMID[19114677]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	256.0	ug.mL-1	PMID[19114677]
NPT19	Organism	Escherichia coli	Escherichia coli	Ratio	=	4.0	n.a.	PMID[19114677]
NPT1466	Organism	Escherichia coli K12	Escherichia coli K-12	FC	=	2400.0	n.a.	PMID[19307375]
NPT1466	Organism	Escherichia coli K12	Escherichia coli K-12	FC	=	10000.0	n.a.	PMID[19307375]
NPT1466	Organism	Escherichia coli K12	Escherichia coli K-12	MIC	=	4.0	ug.mL-1	PMID[19307375]
NPT2710	Organism	Streptococcus agalactiae	Streptococcus agalactiae	MIC	=	0.063	ug.mL-1	PMID[19332682]
NPT2710	Organism	Streptococcus agalactiae	Streptococcus agalactiae	MIC50	=	0.125	ug.mL-1	PMID[19332682]
NPT2710	Organism	Streptococcus agalactiae	Streptococcus agalactiae	MIC90	=	0.25	ug.mL-1	PMID[19332682]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC50	<=	0.5	ug.mL-1	PMID[19487444]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	100.0	%	PMID[19487444]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	0.0	%	PMID[19487444]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC50	=	64.0	ug.mL-1	PMID[19487444]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC50	=	1.0	ug.mL-1	PMID[19487444]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	Activity	=	100.0	%	PMID[19487444]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	Activity	=	0.0	%	PMID[19487444]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC50	=	64.0	ug.mL-1	PMID[19487444]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC50	=	32.0	ug.mL-1	PMID[19487444]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC50	>	128.0	ug.mL-1	PMID[19487444]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC50	=	2.0	ug.mL-1	PMID[19487444]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	82.1	%	PMID[19487444]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	3.8	%	PMID[19487444]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	14.1	%	PMID[19487444]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC50	=	2.0	ug.mL-1	PMID[19487444]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	Activity	=	91.4	%	PMID[19487444]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	Activity	=	1.8	%	PMID[19487444]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	Activity	=	6.8	%	PMID[19487444]
NPT4997	Organism	Klebsiella oxytoca	Klebsiella oxytoca	MIC50	=	8.0	ug.mL-1	PMID[19487444]
NPT4997	Organism	Klebsiella oxytoca	Klebsiella oxytoca	Activity	=	60.0	%	PMID[19487444]
NPT4997	Organism	Klebsiella oxytoca	Klebsiella oxytoca	Activity	=	23.0	%	PMID[19487444]
NPT4997	Organism	Klebsiella oxytoca	Klebsiella oxytoca	Activity	=	17.0	%	PMID[19487444]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC50	=	128.0	ug.mL-1	PMID[19487444]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	Activity	=	5.4	%	PMID[19487444]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	Activity	=	3.6	%	PMID[19487444]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	Activity	=	91.0	%	PMID[19487444]
NPT172	Organism	Proteus mirabilis	Proteus mirabilis	MIC50	=	8.0	ug.mL-1	PMID[19487444]
NPT172	Organism	Proteus mirabilis	Proteus mirabilis	Activity	=	86.6	%	PMID[19487444]
NPT172	Organism	Proteus mirabilis	Proteus mirabilis	Activity	=	8.4	%	PMID[19487444]
NPT172	Organism	Proteus mirabilis	Proteus mirabilis	Activity	=	5.0	%	PMID[19487444]
NPT1248	Organism	Serratia marcescens	Serratia marcescens	MIC50	>	128.0	ug.mL-1	PMID[19487444]
NPT1248	Organism	Serratia marcescens	Serratia marcescens	Activity	=	0.9	%	PMID[19487444]
NPT1248	Organism	Serratia marcescens	Serratia marcescens	Activity	=	0.0	%	PMID[19487444]
NPT1248	Organism	Serratia marcescens	Serratia marcescens	Activity	=	99.1	%	PMID[19487444]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC50	>	128.0	ug.mL-1	PMID[19487444]
NPT1521	Organism	Stenotrophomonas maltophilia	Stenotrophomonas maltophilia	MIC50	>	128.0	ug.mL-1	PMID[19487444]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC50	>	128.0	ug.mL-1	PMID[19487444]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC90	=	1.0	ug.mL-1	PMID[19487444]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC90	>	128.0	ug.mL-1	PMID[19487444]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC90	=	4.0	ug.mL-1	PMID[19487444]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC90	=	128.0	ug.mL-1	PMID[19487444]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC90	=	128.0	ug.mL-1	PMID[19487444]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC90	>	128.0	ug.mL-1	PMID[19487444]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC90	=	64.0	ug.mL-1	PMID[19487444]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC90	=	8.0	ug.mL-1	PMID[19487444]
NPT4997	Organism	Klebsiella oxytoca	Klebsiella oxytoca	MIC90	=	32.0	ug.mL-1	PMID[19487444]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC90	>	128.0	ug.mL-1	PMID[19487444]
NPT172	Organism	Proteus mirabilis	Proteus mirabilis	MIC90	=	16.0	ug.mL-1	PMID[19487444]
NPT1248	Organism	Serratia marcescens	Serratia marcescens	MIC90	>	128.0	ug.mL-1	PMID[19487444]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC90	>	128.0	ug.mL-1	PMID[19487444]
NPT1521	Organism	Stenotrophomonas maltophilia	Stenotrophomonas maltophilia	MIC90	>	128.0	ug.mL-1	PMID[19487444]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC90	>	128.0	ug.mL-1	PMID[19487444]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.5	ug.mL-1	PMID[19487444]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	32.0	ug.mL-1	PMID[19487444]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	0.5	ug.mL-1	PMID[19487444]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	32.0	ug.mL-1	PMID[19487444]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	0.5	ug.mL-1	PMID[19487444]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	32.0	ug.mL-1	PMID[19487444]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.5	ug.mL-1	PMID[19487444]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	0.5	ug.mL-1	PMID[19487444]
NPT4997	Organism	Klebsiella oxytoca	Klebsiella oxytoca	MIC	=	0.5	ug.mL-1	PMID[19487444]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	1.0	ug.mL-1	PMID[19487444]
NPT172	Organism	Proteus mirabilis	Proteus mirabilis	MIC	=	1.0	ug.mL-1	PMID[19487444]
NPT1248	Organism	Serratia marcescens	Serratia marcescens	MIC	=	2.0	ug.mL-1	PMID[19487444]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	16.0	ug.mL-1	PMID[19487444]
NPT1521	Organism	Stenotrophomonas maltophilia	Stenotrophomonas maltophilia	MIC	=	128.0	ug.mL-1	PMID[19487444]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	=	64.0	ug.mL-1	PMID[19487444]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.0	ug.mL-1	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC50	=	1.0	ug.mL-1	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC90	=	4.0	ug.mL-1	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>=	32.0	ug.mL-1	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC50	=	8.0	ug.mL-1	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC90	=	64.0	ug.mL-1	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.9	ug.mL-1	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC90	=	1.0	ug.mL-1	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2.8	ug.mL-1	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC50	=	2.0	ug.mL-1	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC90	=	8.0	ug.mL-1	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.5	ug.mL-1	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16.0	ug.mL-1	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC50	=	4.0	ug.mL-1	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC90	=	16.0	ug.mL-1	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.6	ug.mL-1	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	100.0	%	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	0.0	%	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	89.0	%	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	5.0	%	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	6.0	%	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	33.0	%	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	50.0	%	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	8.0	%	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	2.0	%	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	1.0	%	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	3.0	%	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	23.0	%	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	12.0	%	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	20.0	%	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	24.0	%	PMID[19487449]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	9.0	%	PMID[19487449]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	0.0	%	PMID[20733038]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	1.1	%	PMID[20733038]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	256.0	ug.mL-1	PMID[20805396]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.5	ug.mL-1	PMID[20805396]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	256.0	ug.mL-1	PMID[20805396]
NPT19	Organism	Escherichia coli	Escherichia coli	Ratio	=	1.0	n.a.	PMID[22483632]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Ratio	=	1.0	n.a.	PMID[22483632]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.39	ug.mL-1	PMID[22483632]
NPT667	Individual Protein	Solute carrier family 22 member 8	Rattus norvegicus	Activity	=	13.6	%	PMID[12358729]
NPT665	Individual Protein	Solute carrier family 22 member 6	Homo sapiens	Ki	=	180.0	nM	PMID[11909604]
NPT669	Individual Protein	Solute carrier family 22 member 8	Homo sapiens	Ki	=	550.0	nM	PMID[11909604]
NPT666	Individual Protein	Solute carrier family 22 member 6	Rattus norvegicus	Ki	=	450000.0	nM	PMID[10411577]
NPT666	Individual Protein	Solute carrier family 22 member 6	Rattus norvegicus	Ki	=	560000.0	nM	PMID[12005172]
NPT667	Individual Protein	Solute carrier family 22 member 8	Rattus norvegicus	Ki	=	780000.0	nM	PMID[12005172]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	128.0	ug.mL-1	DOI[10.1007/s00044-013-0844-5]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.4	ug.mL-1	PMID[319233]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.8	ug.mL-1	PMID[319233]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	0.8	ug.mL-1	PMID[319233]
NPT1398	Organism	Salmonella paratyphi	Salmonella enterica subsp. enterica serovar Paratyphi A	MIC	=	0.8	ug.mL-1	PMID[319233]
NPT2909	Organism	Shigella flexneri	Shigella flexneri	MIC	=	0.4	ug.mL-1	PMID[319233]
NPT720	Organism	Enterobacter aerogenes	Enterobacter aerogenes	MIC	=	1.6	ug.mL-1	PMID[319233]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	>	13.0	ug.mL-1	PMID[319233]
NPT1228	Organism	Streptococcus pyogenes	Streptococcus pyogenes	ED50	=	1.8	mg.kg-1	PMID[722761]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.4	ug.mL-1	PMID[722761]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.2	ug.mL-1	PMID[722761]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	0.8	ug.mL-1	PMID[722761]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	>	100.0	ug.mL-1	PMID[722761]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	0.1	ug.mL-1	PMID[722761]
NPT1228	Organism	Streptococcus pyogenes	Streptococcus pyogenes	MIC	=	0.1	ug.mL-1	PMID[722761]
NPT720	Organism	Enterobacter aerogenes	Enterobacter aerogenes	MIC	>	50.0	ug.mL-1	PMID[722761]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	50.0	ug.mL-1	PMID[722761]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.8	ug.mL-1	PMID[722761]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	1.6	ug.mL-1	PMID[722761]
NPT172	Organism	Proteus mirabilis	Proteus mirabilis	MIC	=	6.2	ug.mL-1	PMID[722761]
NPT766	Organism	Proteus vulgaris	Proteus vulgaris	MIC	>	100.0	ug.mL-1	PMID[722761]
NPT2895	Organism	Providencia stuartii	Providencia stuartii	MIC	>	50.0	ug.mL-1	PMID[722761]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	100.0	ug.mL-1	PMID[722761]
NPT1246	Organism	Salmonella	Salmonella	MIC	=	1.6	ug.mL-1	PMID[722761]
NPT1246	Organism	Salmonella	Salmonella	MIC	>	100.0	ug.mL-1	PMID[722761]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	ED50	=	22.0	mg.kg-1	PMID[722761]
NPT19	Organism	Escherichia coli	Escherichia coli	ED50	=	0.6	mg.kg-1	PMID[722761]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	ED50	=	42.0	mg.kg-1	PMID[722761]
NPT172	Organism	Proteus mirabilis	Proteus mirabilis	ED50	=	79.0	mg.kg-1	PMID[722761]
NPT1246	Organism	Salmonella	Salmonella	ED50	=	2.2	mg.kg-1	PMID[722761]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.4	ug.mL-1	PMID[781242]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.8	ug.mL-1	PMID[781242]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	0.8	ug.mL-1	PMID[781242]
NPT1398	Organism	Salmonella paratyphi	Salmonella enterica subsp. enterica serovar Paratyphi A	MIC	=	0.8	ug.mL-1	PMID[781242]
NPT2909	Organism	Shigella flexneri	Shigella flexneri	MIC	=	0.4	ug.mL-1	PMID[781242]
NPT720	Organism	Enterobacter aerogenes	Enterobacter aerogenes	MIC	=	1.6	ug.mL-1	PMID[781242]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	17600.0	nM	PMID[25282671]
NPT1277	Organism	Staphylococcus epidermidis ATCC 12228	Staphylococcus epidermidis ATCC 12228	MIC	=	17600.0	nM	PMID[25282671]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	17600.0	nM	PMID[25282671]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	64.0	ug.mL-1	PMID[26101570]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	>	32.0	ug.mL-1	PMID[27524179]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	>	32.0	ug.mL-1	PMID[28409644]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	32.0	ug.mL-1	PMID[28409644]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	2048.0	ug.mL-1	PMID[29348810]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>=	32.0	ug.mL-1	PMID[29348810]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	256.0	ug.mL-1	PMID[28326781]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	0.063	ug.mL-1	PMID[31605865]
NPT766	Organism	Proteus vulgaris	Proteus vulgaris	MIC	=	0.063	ug.mL-1	PMID[31605865]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	=	0.063	ug.mL-1	PMID[31605865]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	0.063	ug.mL-1	PMID[31605865]
NPT172	Organism	Proteus mirabilis	Proteus mirabilis	MIC	=	0.063	ug.mL-1	PMID[31605865]
NPT4805	Organism	Rhodococcus equi	Rhodococcus equi	MIC	=	0.063	ug.mL-1	PMID[31605865]
NPT1261	Organism	Bacillus thuringiensis	Bacillus thuringiensis	MIC	=	0.063	ug.mL-1	PMID[31605865]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-4.6	%	DOI[10.6019/CHEMBL4495564]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.04	%	DOI[10.6019/CHEMBL4495565]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	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]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	2.0	ug.mL-1	PMID[32078862]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2.0	ug.mL-1	PMID[32078862]

☑ 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 NPC484463 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	468
0.1-0.2	32730
0.2-0.3	7907
0.3-0.4	1523
0.4-0.5	59
0.5-0.6	8
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID

Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC484463 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	138
0.1-0.2	3110
0.2-0.3	4481
0.3-0.4	1182
0.4-0.5	146
0.5-0.6	73
0.6-0.7	10
0.7-0.8	7
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
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