NPASS Compound

Structure

CID271621 OpenBabel06191716082D 40 41 0 0 1 0 0 0 0 0999 V2000 -1.9948 3.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 -1.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6511 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5570 -0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4248 -1.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 3.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9284 4.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7428 -1.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 -1.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3489 2.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5262 2.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7476 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9284 1.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9424 2.3987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6421 -0.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6852 0.9874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6235 -0.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 2.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0624 0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9284 2.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8815 -1.1061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0431 1.9762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4424 1.5327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8036 1.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3251 -0.7068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0624 2.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2428 -0.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0358 -0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8129 -1.6070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 2.5936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2811 2.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6697 0.5936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5959 -1.0899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1922 0.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4262 -1.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 2.7533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0624 3.5936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1022 -1.3361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 16 1 0 0 0 0 4 18 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 16 2 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 1 1 6 0 0 0 16 28 1 0 0 0 0 17 3 1 6 0 0 0 17 24 1 0 0 0 0 18 26 1 0 0 0 0 19 25 1 0 0 0 0 19 27 2 0 0 0 0 20 25 1 0 0 0 0 20 31 1 0 0 0 0 21 27 1 0 0 0 0 21 32 2 0 0 0 0 22 26 1 0 0 0 0 22 37 1 6 0 0 0 23 24 1 0 0 0 0 23 38 1 1 0 0 0 24 33 1 1 0 0 0 25 34 2 0 0 0 0 26 40 1 1 0 0 0 27 39 1 0 0 0 0 28 31 2 3 0 0 0 28 35 1 0 0 0 0 29 30 2 0 0 0 0 29 36 1 0 0 0 0 29 40 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	560.27
Volume:	570.405
LogP:	2.46
LogD:	2.318
LogS:	-3.223
# Rotatable Bonds:	5
TPSA:	169.8
# H-Bond Aceptor:	11
# H-Bond Donor:	6
# Rings:	2
# Heavy Atoms:	11

MedChem Properties

QED Drug-Likeness Score:	0.207
Synthetic Accessibility Score:	6.154
Fsp3:	0.448
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Rejected
Chelating Alert:	1
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.842
MDCK Permeability:	9.825072993407957e-06
Pgp-inhibitor:	0.92
Pgp-substrate:	0.999
Human Intestinal Absorption (HIA):	0.932
20% Bioavailability (F20%):	0.05
30% Bioavailability (F30%):	0.988

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.025
Plasma Protein Binding (PPB):	97.7652816772461%
Volume Distribution (VD):	0.574
Pgp-substrate:	3.082486152648926%

ADMET: Metabolism

CYP1A2-inhibitor:	0.035
CYP1A2-substrate:	0.115
CYP2C19-inhibitor:	0.019
CYP2C19-substrate:	0.388
CYP2C9-inhibitor:	0.015
CYP2C9-substrate:	0.095
CYP2D6-inhibitor:	0.01
CYP2D6-substrate:	0.228
CYP3A4-inhibitor:	0.082
CYP3A4-substrate:	0.534

ADMET: Excretion

Clearance (CL):	8.783
Half-life (T1/2):	0.133

ADMET: Toxicity

hERG Blockers:	0.225
Human Hepatotoxicity (H-HT):	0.973
Drug-inuced Liver Injury (DILI):	0.928
AMES Toxicity:	0.169
Rat Oral Acute Toxicity:	0.978
Maximum Recommended Daily Dose:	0.95
Skin Sensitization:	0.862
Carcinogencity:	0.244
Eye Corrosion:	0.003
Eye Irritation:	0.007
Respiratory Toxicity:	0.962

Download Data

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

Natural Product: NPC271621

Natural Product ID:	NPC271621
*Common Name:**	Geldanamycin
IUPAC Name:	[(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-6-hydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate
Synonyms:	Geldanamycin
Standard InCHIKey:	QTQAWLPCGQOSGP-KSRBKZBZSA-N
Standard InCHI:	InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
SMILES:	CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(C2=O)N=C(O)/C(=C/C=C[C@@H]([C@H](/C(=C/[C@@H]([C@H]1O)C)/C)OC(=N)O)OC)/C
Synthetic Gene Cluster:	BGC0000066;BGC0000067;BGC0000068;
ChEMBL Identifier:	CHEMBL278315
PubChem CID:	5288382
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000064] Macrolactams

*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
NPO12185	Humicola fuscoatra	Species	Chaetomiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12444718]
NPO13391	Streptomyces hygroscopicus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[14563159]
NPO13391	Streptomyces hygroscopicus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[15844961]
NPO13391	Streptomyces hygroscopicus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[16378365]
NPO13391	Streptomyces hygroscopicus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[16453790]
NPO13391	Streptomyces hygroscopicus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[16724461]
NPO13391	Streptomyces hygroscopicus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[17632514]
NPO13391	Streptomyces hygroscopicus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19231864]
NPO13391	Streptomyces hygroscopicus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21486005]
NPO13391	Streptomyces hygroscopicus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21504214]
NPO13391.6	Streptomyces hygroscopicus 17997	Strain	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[23656556]
NPO13391	Streptomyces hygroscopicus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24224794]
NPO12185	Humicola fuscoatra	Species	Chaetomiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24495105]
NPO13391	Streptomyces hygroscopicus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[3170341]
NPO13391	Streptomyces hygroscopicus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[3819734]
NPO13391	Streptomyces hygroscopicus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[5549382]
NPO13391	Streptomyces hygroscopicus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[TCMID]
NPO13391	Streptomyces hygroscopicus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO12185	Humicola fuscoatra	Species	Chaetomiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

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

NP Quantity Composition/Concentration

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

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

Biological Activity

Activity Type	# Activity
EC50	8
GI50	11
IC50	118
Kd	18
LD50	1
MIC	3
Others	150
Potency	11

Activity Type	# Activity
Cell Line	95
CELL-LINE	1
Individual Protein	133
NON-MOLECULAR	14
Organism	23
Others	35
Protein Family	9
SINGLE PROTEIN	6
Tissue	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT134	Cell Line	SK-BR-3	Homo sapiens	IC50	=	70.0	nM	PMID[454864]
NPT134	Cell Line	SK-BR-3	Homo sapiens	IC50	=	70.0	nM	PMID[454865]
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	3.4	nM	PMID[454867]
NPT3118	Cell Line	Cell line	Homo sapiens	GI50	=	327.0	nM	PMID[454868]
NPT4501	Individual Protein	Heat shock protein HSP 90 (HSP82)	Saccharomyces cerevisiae S288c	Inhibition	=	90.0	%	PMID[454871]
NPT4501	Individual Protein	Heat shock protein HSP 90 (HSP82)	Saccharomyces cerevisiae S288c	IC50	=	4800.0	nM	PMID[454871]
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	=	67.0	nM	PMID[454871]
NPT323	Cell Line	SW-620	Homo sapiens	IC50	=	6.2	nM	PMID[454872]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	24.5	nM	PMID[454872]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	6.5	nM	PMID[454872]
NPT111	Cell Line	K562	Homo sapiens	IC50	=	22.1	nM	PMID[454872]
NPT4246	Cell Line	LS174T	Homo sapiens	IC50	=	450.0	nM	PMID[454874]
NPT2218	Cell Line	P19	Mus musculus	IC50	=	100.0	nM	PMID[454876]
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	35600.0	nM	PMID[454877]
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	=	21.0	nM	PMID[454880]
NPT579	Cell Line	DLD-1	Homo sapiens	GI50	=	37.0	nM	PMID[454880]
NPT81	Cell Line	A549	Homo sapiens	GI50	=	64.0	nM	PMID[454880]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	81.41	%	PMID[454881]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	313.52	%	PMID[454881]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	546.8	%	PMID[454881]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	35.18	%	PMID[454881]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	41.33	%	PMID[454881]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	39.26	%	PMID[454881]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	87.25	%	PMID[454881]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	74.67	%	PMID[454881]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	87.8	%	PMID[454881]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	72.93	%	PMID[454881]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	398.91	%	PMID[454881]
NPT1265	Individual Protein	Serine/threonine-protein kinase PIM1	Homo sapiens	Tm	<	2.0	degrees C	PMID[454884]
NPT1700	Individual Protein	Serine/threonine-protein kinase PIM2	Homo sapiens	Tm	<	2.0	degrees C	PMID[454884]
NPT1701	Individual Protein	Serine/threonine-protein kinase PIM3	Homo sapiens	Tm	<	2.0	degrees C	PMID[454884]
NPT3221	Individual Protein	Serine/threonine-protein kinase GAK	Homo sapiens	Tm	<	2.0	degrees C	PMID[454884]
NPT1692	Individual Protein	Mitogen-activated protein kinase 6	Homo sapiens	Tm	<	2.0	degrees C	PMID[454884]
NPT1616	Individual Protein	MAP kinase p38 beta	Homo sapiens	Tm	<	2.0	degrees C	PMID[454884]
NPT1437	Individual Protein	Tyrosine-protein kinase FES	Homo sapiens	Tm	<	2.0	degrees C	PMID[454884]
NPT1431	Individual Protein	Mitogen-activated protein kinase kinase kinase 5	Homo sapiens	Tm	<	2.0	degrees C	PMID[454884]
NPT3331	Individual Protein	Serine/threonine-protein kinase MST2	Homo sapiens	Tm	<	2.0	degrees C	PMID[454884]
NPT1706	Individual Protein	Serine/threonine-protein kinase 2	Homo sapiens	Tm	<	2.0	degrees C	PMID[454884]
NPT1707	Individual Protein	Serine/threonine-protein kinase 10	Homo sapiens	Tm	<	2.0	degrees C	PMID[454884]
NPT1691	Individual Protein	Dual specificity mitogen-activated protein kinase kinase 6	Homo sapiens	Tm	<	2.0	degrees C	PMID[454884]
NPT1684	Individual Protein	Casein kinase I gamma 1	Homo sapiens	Tm	<	2.0	degrees C	PMID[454884]
NPT1702	Individual Protein	Serine/threonine-protein kinase PLK4	Homo sapiens	Tm	<	2.0	degrees C	PMID[454884]
NPT1697	Individual Protein	Serine/threonine-protein kinase PAK6	Homo sapiens	Tm	<	2.0	degrees C	PMID[454884]
NPT1581	Individual Protein	Carbonyl reductase [NADPH] 1	Homo sapiens	Tm	<	2.0	degrees C	PMID[454884]
NPT134	Cell Line	SK-BR-3	Homo sapiens	IC50	=	41.0	nM	PMID[454886]
NPT1429	Individual Protein	Heat shock protein HSP 90-beta	Homo sapiens	Kd	=	670.0	nM	PMID[454886]
NPT519	Cell Line	SH-SY5Y	Homo sapiens	EC50	=	42.69	nM	PMID[454887]
NPT4501	Individual Protein	Heat shock protein HSP 90 (HSP82)	Saccharomyces cerevisiae S288c	Kd	=	1200.0	nM	PMID[454888]
NPT1429	Individual Protein	Heat shock protein HSP 90-beta	Homo sapiens	IC50	=	20.0	nM	PMID[454888]
NPT4501	Individual Protein	Heat shock protein HSP 90 (HSP82)	Saccharomyces cerevisiae S288c	IC50	=	2300.0	nM	PMID[454889]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	9600.0	nM	PMID[454889]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	16.1	nM	PMID[454890]
NPT134	Cell Line	SK-BR-3	Homo sapiens	IC50	=	15.8	nM	PMID[454890]
NPT1429	Individual Protein	Heat shock protein HSP 90-beta	Homo sapiens	Activity	=	0.05	uM	PMID[454891]
NPT1429	Individual Protein	Heat shock protein HSP 90-beta	Homo sapiens	Activity	=	281.0	nM	PMID[454891]
NPT762	Cell Line	A-431	Homo sapiens	IC50	=	200.0	nM	PMID[454893]
NPT306	Cell Line	PC-3	Homo sapiens	FC	=	0.261	n.a.	PMID[454894]
NPT55	Individual Protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	3539.7	nM	PMID[454895]
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	4466.8	nM	PMID[454895]
NPT393	Cell Line	HCT-116	Homo sapiens	EC50	=	30.0	nM	PMID[454899]
NPT4310	Individual Protein	Heat shock protein HSP 90	Oryctolagus cuniculus	IC50	=	2000.0	nM	PMID[454900]
NPT393	Cell Line	HCT-116	Homo sapiens	EC50	=	30.0	nM	PMID[454901]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	30.0	nM	PMID[454903]
NPT2341	Cell Line	NCI-H1975	Homo sapiens	IC50	=	36.0	nM	PMID[454903]
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	79432.8	nM	PMID[454895]
NPT1429	Individual Protein	Heat shock protein HSP 90-beta	Homo sapiens	Kd	=	1000.0	nM	PMID[454905]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	5000.0	nM	PMID[454906]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	53.0	nM	PMID[454906]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	370.0	nM	PMID[454907]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	1987.2	nM	PMID[454908]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	14068.4	nM	PMID[454908]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	17711.1	nM	PMID[454908]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	1406.8	nM	PMID[454908]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	4991.7	nM	PMID[454908]
NPT1429	Individual Protein	Heat shock protein HSP 90-beta	Homo sapiens	IC50	=	348.0	nM	PMID[454909]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	300.0	nM	PMID[454911]
NPT134	Cell Line	SK-BR-3	Homo sapiens	IC50	=	8.5	nM	PMID[454912]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	9.8	nM	PMID[454912]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	150.0	nM	PMID[454913]
NPT4505	Individual Protein	Heat shock protein 75 kDa, mitochondrial	Homo sapiens	IC50	=	661.0	nM	PMID[454914]
NPT4500	Individual Protein	Heat shock protein 90 beta	Canis lupus familiaris	IC50	=	10.0	nM	PMID[454914]
NPT1429	Individual Protein	Heat shock protein HSP 90-beta	Homo sapiens	IC50	=	22.0	nM	PMID[454914]
NPT134	Cell Line	SK-BR-3	Homo sapiens	Activity	=	65.0	%	PMID[454915]
NPT134	Cell Line	SK-BR-3	Homo sapiens	Activity	=	18.0	%	PMID[454915]
NPT134	Cell Line	SK-BR-3	Homo sapiens	Activity	=	16.0	%	PMID[454915]
NPT134	Cell Line	SK-BR-3	Homo sapiens	Activity	=	10.0	%	PMID[454915]
NPT1429	Individual Protein	Heat shock protein HSP 90-beta	Homo sapiens	Kd	=	152.0	nM	PMID[454919]
NPT839	Cell Line	L6	Rattus norvegicus	IC50	=	6000.0	nM	PMID[454919]
NPT858	Cell Line	LNCaP	Homo sapiens	IC50	=	430.0	nM	PMID[454922]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	50.0	nM	PMID[454922]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	40.0	nM	PMID[454923]
NPT83	Cell Line	MCF7	Homo sapiens	Inhibition	=	81.0	%	PMID[454923]
NPT4310	Individual Protein	Heat shock protein HSP 90	Oryctolagus cuniculus	IC50	=	282.0	nM	PMID[454924]
NPT1429	Individual Protein	Heat shock protein HSP 90-beta	Homo sapiens	IC50	<	10.0	nM	PMID[454924]
NPT1429	Individual Protein	Heat shock protein HSP 90-beta	Homo sapiens	Inhibition	=	100.0	%	PMID[454924]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	50.0	nM	PMID[454925]
NPT737	Cell Line	HUVEC	Homo sapiens	IC50	=	19.0	nM	PMID[454925]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	97.0	nM	PMID[454925]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	798.0	nM	PMID[454925]
NPT762	Cell Line	A-431	Homo sapiens	IC50	=	40.0	nM	PMID[454925]
NPT660	Cell Line	SW480	Homo sapiens	IC50	=	310.0	nM	PMID[454925]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	40.0	nM	PMID[454925]
NPT1671	Individual Protein	AMP-activated protein kinase, alpha-2 subunit	Homo sapiens	Thermal melting change	=	0.4	degrees C	PMID[454926]
NPT1672	Individual Protein	CaM kinase I delta	Homo sapiens	Thermal melting change	=	0.1	degrees C	PMID[454926]
NPT1673	Individual Protein	CaM kinase I gamma	Homo sapiens	Thermal melting change	=	0.2	degrees C	PMID[454926]
NPT1674	Individual Protein	CaM kinase II alpha	Homo sapiens	Thermal melting change	=	-0.1	degrees C	PMID[454926]
NPT1630	Individual Protein	CaM kinase II beta	Homo sapiens	Thermal melting change	=	-0.1	degrees C	PMID[454926]
NPT1675	Individual Protein	CaM kinase II delta	Homo sapiens	Thermal melting change	=	-0.5	degrees C	PMID[454926]
NPT1676	Individual Protein	CaM kinase II gamma	Homo sapiens	Thermal melting change	=	0.1	degrees C	PMID[454926]
NPT1677	Individual Protein	CaM kinase IV	Homo sapiens	Thermal melting change	=	0.0	degrees C	PMID[454926]
NPT1678	Individual Protein	CaM-kinase kinase beta	Homo sapiens	Thermal melting change	=	-0.6	degrees C	PMID[454926]
NPT1371	Individual Protein	Cyclin-dependent kinase 2	Homo sapiens	Thermal melting change	=	0.5	degrees C	PMID[454926]
NPT1571	Individual Protein	Cyclin-dependent kinase 6	Homo sapiens	Thermal melting change	=	0.1	degrees C	PMID[454926]
NPT1679	Individual Protein	Cyclin-dependent kinase-like 1	Homo sapiens	Thermal melting change	=	-0.5	degrees C	PMID[454926]
NPT1680	Individual Protein	Serine/threonine-protein kinase Chk2	Homo sapiens	Thermal melting change	=	0.2	degrees C	PMID[454926]
NPT1681	Individual Protein	Dual specificty protein kinase CLK1	Homo sapiens	Thermal melting change	=	0.6	degrees C	PMID[454926]
NPT1682	Individual Protein	Dual specificity protein kinase CLK2	Homo sapiens	Thermal melting change	=	-0.1	degrees C	PMID[454926]
NPT1683	Individual Protein	Dual specificity protein kinase CLK3	Homo sapiens	Thermal melting change	=	-0.1	degrees C	PMID[454926]
NPT1684	Individual Protein	Casein kinase I gamma 1	Homo sapiens	Thermal melting change	=	0.5	degrees C	PMID[454926]
NPT1685	Individual Protein	Casein kinase I gamma 2	Homo sapiens	Thermal melting change	=	0.4	degrees C	PMID[454926]
NPT1686	Individual Protein	Casein kinase I isoform gamma-3	Homo sapiens	Thermal melting change	=	0.4	degrees C	PMID[454926]
NPT1687	Individual Protein	Death-associated protein kinase 3	Homo sapiens	Thermal melting change	=	-0.6	degrees C	PMID[454926]
NPT1688	Individual Protein	Myotonin-protein kinase	Homo sapiens	Thermal melting change	=	-0.3	degrees C	PMID[454926]
NPT591	Individual Protein	Glycogen synthase kinase-3 beta	Homo sapiens	Thermal melting change	=	0.5	degrees C	PMID[454926]
NPT1689	Individual Protein	Tyrosine-protein kinase JAK1	Homo sapiens	Thermal melting change	=	-0.5	degrees C	PMID[454926]
NPT1690	Individual Protein	Dual specificity mitogen-activated protein kinase kinase 2	Homo sapiens	Thermal melting change	=	-0.5	degrees C	PMID[454926]
NPT1691	Individual Protein	Dual specificity mitogen-activated protein kinase kinase 6	Homo sapiens	Thermal melting change	=	0.0	degrees C	PMID[454926]
NPT1431	Individual Protein	Mitogen-activated protein kinase kinase kinase 5	Homo sapiens	Thermal melting change	=	-0.5	degrees C	PMID[454926]
NPT1616	Individual Protein	MAP kinase p38 beta	Homo sapiens	Thermal melting change	=	-0.2	degrees C	PMID[454926]
NPT281	Individual Protein	MAP kinase ERK1	Homo sapiens	Thermal melting change	=	0.1	degrees C	PMID[454926]
NPT1692	Individual Protein	Mitogen-activated protein kinase 6	Homo sapiens	Thermal melting change	=	0.1	degrees C	PMID[454926]
NPT1693	Individual Protein	Serine/threonine-protein kinase MST4	Homo sapiens	Thermal melting change	=	-0.4	degrees C	PMID[454926]
NPT1658	Individual Protein	Serine/threonine-protein kinase NEK2	Homo sapiens	Thermal melting change	=	0.5	degrees C	PMID[454926]
NPT1657	Individual Protein	Serine/threonine-protein kinase NEK6	Homo sapiens	Thermal melting change	=	-0.2	degrees C	PMID[454926]
NPT1694	Individual Protein	Serine/threonine-protein kinase OSR1	Homo sapiens	Thermal melting change	=	0.8	degrees C	PMID[454926]
NPT1695	Individual Protein	Serine/threonine-protein kinase PAK 4	Homo sapiens	Thermal melting change	=	-0.2	degrees C	PMID[454926]
NPT1696	Individual Protein	Serine/threonine-protein kinase PAK7	Homo sapiens	Thermal melting change	=	0.0	degrees C	PMID[454926]
NPT1697	Individual Protein	Serine/threonine-protein kinase PAK6	Homo sapiens	Thermal melting change	=	0.3	degrees C	PMID[454926]
NPT1698	Individual Protein	Serine/threonine-protein kinase PCTAIRE-1	Homo sapiens	Thermal melting change	=	-0.4	degrees C	PMID[454926]
NPT1699	Individual Protein	3-phosphoinositide dependent protein kinase-1	Homo sapiens	Thermal melting change	=	0.0	degrees C	PMID[454926]
NPT1265	Individual Protein	Serine/threonine-protein kinase PIM1	Homo sapiens	Thermal melting change	=	-0.2	degrees C	PMID[454926]
NPT1700	Individual Protein	Serine/threonine-protein kinase PIM2	Homo sapiens	Thermal melting change	=	-0.1	degrees C	PMID[454926]
NPT1701	Individual Protein	Serine/threonine-protein kinase PIM3	Homo sapiens	Thermal melting change	=	0.5	degrees C	PMID[454926]
NPT1702	Individual Protein	Serine/threonine-protein kinase PLK4	Homo sapiens	Thermal melting change	=	0.2	degrees C	PMID[454926]
NPT1703	Individual Protein	cAMP-dependent protein kinase alpha-catalytic subunit	Homo sapiens	Thermal melting change	=	1.1	degrees C	PMID[454926]
NPT1704	Individual Protein	Serine/threonine-protein kinase RIO2	Homo sapiens	Thermal melting change	=	-0.6	degrees C	PMID[454926]
NPT1705	Individual Protein	Ribosomal protein S6 kinase alpha 3	Homo sapiens	Thermal melting change	=	0.2	degrees C	PMID[454926]
NPT1705	Individual Protein	Ribosomal protein S6 kinase alpha 3	Homo sapiens	Thermal melting change	=	-0.3	degrees C	PMID[454926]
NPT1706	Individual Protein	Serine/threonine-protein kinase 2	Homo sapiens	Thermal melting change	=	1.7	degrees C	PMID[454926]
NPT1707	Individual Protein	Serine/threonine-protein kinase 10	Homo sapiens	Thermal melting change	=	0.5	degrees C	PMID[454926]
NPT1708	Individual Protein	Serine/threonine-protein kinase 16	Homo sapiens	Thermal melting change	=	0.4	degrees C	PMID[454926]
NPT1709	Individual Protein	Serine/threonine-protein kinase 17A	Homo sapiens	Thermal melting change	=	0.3	degrees C	PMID[454926]
NPT1710	Individual Protein	Serine/threonine-protein kinase 38	Homo sapiens	Thermal melting change	=	0.2	degrees C	PMID[454926]
NPT1693	Individual Protein	Serine/threonine-protein kinase MST4	Homo sapiens	Thermal melting change	=	-0.3	degrees C	PMID[454926]
NPT1711	Individual Protein	Serine/threonine-protein kinase MST1	Homo sapiens	Thermal melting change	=	0.1	degrees C	PMID[454926]
NPT1712	Individual Protein	TRAF2- and NCK-interacting kinase	Homo sapiens	Thermal melting change	=	-0.4	degrees C	PMID[454926]
NPT1713	Individual Protein	PDZ-binding kinase	Homo sapiens	Thermal melting change	=	0.6	degrees C	PMID[454926]
NPT1715	Individual Protein	Serine/threonine-protein kinase VRK2	Homo sapiens	Thermal melting change	=	0.2	degrees C	PMID[454926]
NPT1717	Individual Protein	Serine/threonine-protein kinase 25	Homo sapiens	Thermal melting change	=	-0.6	degrees C	PMID[454926]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	42.7	nM	PMID[454928]
NPT71	Cell Line	HEK293	Homo sapiens	Activity	=	15.8	%	PMID[454929]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	0.06	uM	PMID[454931]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	110.0	nM	PMID[454932]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	109.0	nM	PMID[454932]
NPT2218	Cell Line	P19	Mus musculus	Activity	=	59.14	%	PMID[454934]
NPT2218	Cell Line	P19	Mus musculus	Activity	=	55.22	%	PMID[454934]
NPT2341	Cell Line	NCI-H1975	Homo sapiens	Activity	=	9.89	%	PMID[454935]
NPT2341	Cell Line	NCI-H1975	Homo sapiens	Activity	=	13.18	%	PMID[454935]
NPT2341	Cell Line	NCI-H1975	Homo sapiens	Activity	=	11.22	%	PMID[454935]
NPT2341	Cell Line	NCI-H1975	Homo sapiens	Activity	=	65.71	%	PMID[454935]
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	=	3.0	nM	PMID[454936]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	60.0	nM	PMID[454937]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	100.0	nM	PMID[454937]
NPT2341	Cell Line	NCI-H1975	Homo sapiens	GI50	=	560.0	nM	PMID[454941]
NPT3960	Individual Protein	Bcr/Abl fusion protein	Homo sapiens	IC50	=	1000.0	nM	PMID[454944]
NPT3960	Individual Protein	Bcr/Abl fusion protein	Homo sapiens	IC50	=	5000.0	nM	PMID[454944]
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	70.0	nM	PMID[454945]
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	=	110.0	nM	PMID[454945]
NPT1083	Cell Line	A-375	Homo sapiens	IC50	=	60.0	nM	PMID[454945]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	100.0	nM	PMID[454945]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	110.0	nM	PMID[454945]
NPT1312	Cell Line	SW1990	Homo sapiens	IC50	=	290.0	nM	PMID[454945]
NPT1429	Individual Protein	Heat shock protein HSP 90-beta	Homo sapiens	Kd	=	158.0	nM	PMID[454946]
NPT83	Cell Line	MCF7	Homo sapiens	FC	=	1.01	n.a.	PMID[454949]
NPT111	Cell Line	K562	Homo sapiens	IC50	=	3.5	nM	PMID[454950]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	6.1	nM	PMID[454950]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	4.4	nM	PMID[454950]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	7.7	nM	PMID[454950]
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	=	110.0	nM	PMID[454951]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	1740.0	nM	PMID[454951]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	620.0	nM	PMID[454951]
NPT660	Cell Line	SW480	Homo sapiens	IC50	=	510.0	nM	PMID[454951]
NPT134	Cell Line	SK-BR-3	Homo sapiens	IC50	=	870.0	nM	PMID[454954]
NPT146	Cell Line	SK-OV-3	Homo sapiens	IC50	=	940.0	nM	PMID[454954]
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	730.0	nM	PMID[454954]
NPT1535	Cell Line	U-87 MG	Homo sapiens	IC50	=	810.0	nM	PMID[454954]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	990.0	nM	PMID[454954]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	Kd	=	1215.0	nM	PMID[454863]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	Kd	=	775.0	nM	PMID[454863]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	30.0	%	PMID[454864]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	6.0	%	PMID[454864]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	25.0	%	PMID[454864]
NPT2	Others	Unspecified		IC50	=	50.0	nM	PMID[454866]
NPT2	Others	Unspecified		IC50	=	60.0	nM	PMID[454866]
NPT2264	Protein Family	Heat shock protein HSP90	Homo sapiens	IC50	=	200.0	nM	PMID[454866]
NPT2264	Protein Family	Heat shock protein HSP90	Homo sapiens	Kd	=	1200.0	nM	PMID[454869]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	Concentration	=	5.0	uM	PMID[454870]
NPT2264	Protein Family	Heat shock protein HSP90	Homo sapiens	EC50	=	35.0	nM	PMID[454873]
NPT610	Others	Molecular identity unknown		Activity	=	121.0	%	PMID[454876]
NPT27	Others	Unspecified		IC50	=	1800.0	nM	PMID[454876]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	100.0	%	PMID[454876]
NPT27	Others	Unspecified		Ratio	>	1800.0	n.a.	PMID[454876]
NPT2	Others	Unspecified		IC50	=	22000.0	nM	PMID[454877]
NPT2	Others	Unspecified		IC50	<	100.0	nM	PMID[454878]
NPT2	Others	Unspecified		Activity	=	80.0	%	PMID[454878]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	IC50	=	20.0	nM	PMID[454879]
NPT2	Others	Unspecified		EC50	=	57.0	nM	PMID[454880]
NPT2	Others	Unspecified		MEC	=	0.11	uM	PMID[454880]
NPT2	Others	Unspecified		MEC	=	0.33	uM	PMID[454880]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	59.0	nM	PMID[454880]
NPT2	Others	Unspecified		Kd	=	1200.0	nM	PMID[454882]
NPT2	Others	Unspecified		IC50	=	7000.0	nM	PMID[454882]
NPT2	Others	Unspecified		Tm	<	2.0	degrees C	PMID[454884]
NPT2264	Protein Family	Heat shock protein HSP90	Homo sapiens	Tm	=	3.2	degrees C	PMID[454884]
NPT22938	SINGLE PROTEIN	Carbonyl reductase [NADPH] 3	Homo sapiens	Tm	<	2.0	degrees C	PMID[454884]
NPT32	Organism	Mus musculus	Mus musculus	LD50	=	1.0	mg.kg-1	PMID[454885]
NPT3130	Organism	Lepidium sativum	Lepidium sativum	Activity	=	50.0	%	PMID[454885]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI	=	50.0	%	PMID[454888]
NPT191	Organism	Hepatitis C virus	Hepatitis C virus	EC50	=	0.25	nM	PMID[454897]
NPT191	Organism	Hepatitis C virus	Hepatitis C virus	EC50	=	1.2	nM	PMID[454897]
NPT191	Organism	Hepatitis C virus	Hepatitis C virus	Ratio IC50	=	5.0	n.a.	PMID[454897]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	IC50	=	40.0	nM	PMID[454899]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	IC50	=	40.0	nM	PMID[454901]
NPT2	Others	Unspecified		IC50	=	50.0	nM	PMID[454901]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	EC50	=	89.0	nM	PMID[454901]
NPT2	Others	Unspecified		Activity	=	0.0	%	PMID[454902]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	IC50	=	40.0	nM	PMID[454903]
NPT2	Others	Unspecified		IC50	=	50.0	nM	PMID[454903]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	89.0	nM	PMID[454903]
NPT888	Individual Protein	78 kDa glucose-regulated protein	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[454895]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	IC50	=	272.0	nM	PMID[454910]
NPT35	Others	n.a.		Solubility	=	2.0	ug.mL-1	PMID[454911]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	IC50	=	28.0	nM	PMID[454914]
NPT2	Others	Unspecified		FC	=	3.0	n.a.	PMID[454915]
NPT2	Others	Unspecified		Potency	n.a.	17782.8	nM	PMID[454895]
NPT2	Others	Unspecified		Potency	n.a.	15848.9	nM	PMID[454895]
NPT919	Individual Protein	HSP90	Plasmodium falciparum 3D7	Kd	=	318.0	nM	PMID[454919]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	Kd	=	714.0	nM	PMID[454919]
NPT2	Others	Unspecified		Kd	=	103.0	nM	PMID[454919]
NPT2258	Organism	Plasmodium falciparum NF54	Plasmodium falciparum NF54	IC50	=	148.0	nM	PMID[454919]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	IC50	=	74.0	nM	PMID[454920]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	169.0	nM	PMID[454921]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	176.0	nM	PMID[454921]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	204.0	nM	PMID[454921]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	257.0	nM	PMID[454921]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	658.0	nM	PMID[454921]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	317.2	U/L	PMID[454922]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	273.0	U/L	PMID[454922]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	IC50	=	140.0	nM	PMID[454922]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	>	2000.0	nM	PMID[454924]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	317.2	U/L	PMID[454925]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	273.0	U/L	PMID[454925]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	IC50	=	780.0	nM	PMID[454925]
NPT27	Others	Unspecified		IC50	=	141.0	nM	PMID[454925]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	40.0	nM	PMID[454925]
NPT831	Individual Protein	Serine/threonine-protein kinase PLK1	Homo sapiens	Thermal melting change	=	0.1	degrees C	PMID[454926]
NPT22960	SINGLE PROTEIN	Serine/threonine-protein kinase VRK1	Homo sapiens	Thermal melting change	=	-0.1	degrees C	PMID[454926]
NPT22961	SINGLE PROTEIN	Inactive serine/threonine-protein kinase VRK3	Homo sapiens	Thermal melting change	=	-0.7	degrees C	PMID[454926]
NPT626	Tissue	Liver microsome	Homo sapiens	Stability	=	73.0	%	PMID[454927]
NPT626	Tissue	Liver microsome	Homo sapiens	Stability	=	75.3	%	PMID[454927]
NPT626	Tissue	Liver microsome	Homo sapiens	Stability	=	46.6	%	PMID[454927]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	150.0	nM	PMID[454932]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	56.0	nM	PMID[454932]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	30.0	nM	PMID[454932]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	30.0	nM	PMID[454933]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	60.0	nM	PMID[454933]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	Ratio	=	2.09	n.a.	PMID[454933]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	430.0	nM	PMID[454935]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	560.0	nM	PMID[454935]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	IC50	=	14.0	nM	PMID[454935]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	Ratio	=	2.7	n.a.	PMID[454937]
NPT2	Others	Unspecified		IC50	=	1000.0	nM	PMID[454938]
NPT2	Others	Unspecified		Kd	=	1200.0	nM	PMID[454938]
NPT2264	Protein Family	Heat shock protein HSP90	Homo sapiens	IC50	=	16.0	nM	PMID[454940]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	IC50	=	27.0	nM	PMID[454940]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	IC50	=	14.0	nM	PMID[454941]
NPT2264	Protein Family	Heat shock protein HSP90	Homo sapiens	Kd	=	1200.0	nM	PMID[454943]
NPT2	Others	Unspecified		IC50	=	1000.0	nM	PMID[454944]
NPT2264	Protein Family	Heat shock protein HSP90	Homo sapiens	IC50	=	70.0	nM	PMID[454944]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	IC50	=	41.55	nM	PMID[454945]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	IC50	=	53.75	nM	PMID[454945]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	IC50	=	49.46	nM	PMID[454945]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	IC50	=	44.33	nM	PMID[454945]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	IC50	=	42.05	nM	PMID[454945]
NPT2	Others	Unspecified		Kd	=	510.0	nM	PMID[454946]
NPT919	Individual Protein	HSP90	Plasmodium falciparum 3D7	Kd	=	169.0	nM	PMID[454946]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	25.39	%	PMID[454947]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	2.76	%	PMID[454948]
NPT2264	Protein Family	Heat shock protein HSP90	Homo sapiens	FC	=	1.89	n.a.	PMID[454949]
NPT2264	Protein Family	Heat shock protein HSP90	Homo sapiens	FC	=	0.43	n.a.	PMID[454949]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	IC50	=	100.0	nM	PMID[454950]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	200.0	ug.mL-1	PMID[454950]
NPT22407	ORGANISM	Bacillus amyloliquefaciens	Bacillus amyloliquefaciens	MIC	>	200.0	ug.mL-1	PMID[454950]
NPT22408	ORGANISM	Shewanella oneidensis	Shewanella oneidensis	MIC	>	200.0	ug.mL-1	PMID[454950]
NPT22964	CELL-LINE	CNE2Z	Homo sapiens	IC50	=	310.0	nM	PMID[454951]
NPT2	Others	Unspecified		IC50	=	2130.0	nM	PMID[454954]
NPT2	Others	Unspecified		Ratio IC50	=	2.45	n.a.	PMID[454954]
NPT2	Others	Unspecified		Ratio IC50	=	2.27	n.a.	PMID[454954]
NPT2	Others	Unspecified		Ratio IC50	=	2.92	n.a.	PMID[454954]
NPT2	Others	Unspecified		Ratio IC50	=	2.62	n.a.	PMID[454954]
NPT2	Others	Unspecified		Ratio IC50	=	2.15	n.a.	PMID[454954]
NPT2	Others	Unspecified		Kd	=	1220.0	nM	PMID[454954]
NPT2	Others	Unspecified		Kd	=	10500.0	nM	PMID[454954]

☑ 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 NPC271621 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	87
0.1-0.2	502
0.2-0.3	2862
0.3-0.4	16855
0.4-0.5	17692
0.5-0.6	4387
0.6-0.7	290
0.7-0.8	9
0.8-0.85	1
0.85-0.9	4
0.9-0.95	2
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC27413
1.0	High Similarity	NPC59751
0.972	High Similarity	NPC5485
0.9541	High Similarity	NPC315652
0.9541	High Similarity	NPC7905
0.9375	High Similarity	NPC473808
0.9292	High Similarity	NPC315915
0.9027	High Similarity	NPC296361
0.8772	High Similarity	NPC316325
0.843	Intermediate Similarity	NPC473249
0.7692	Intermediate Similarity	NPC133729
0.7652	Intermediate Similarity	NPC472616
0.7586	Intermediate Similarity	NPC472615
0.7373	Intermediate Similarity	NPC251330
0.7273	Intermediate Similarity	NPC170375
0.7143	Intermediate Similarity	NPC154601
0.7143	Intermediate Similarity	NPC314361
0.7143	Intermediate Similarity	NPC271269
0.7	Intermediate Similarity	NPC469494
0.6967	Remote Similarity	NPC24389
0.696	Remote Similarity	NPC471645
0.6957	Remote Similarity	NPC205546
0.6957	Remote Similarity	NPC189764
0.6957	Remote Similarity	NPC50902
0.6957	Remote Similarity	NPC233273
0.6937	Remote Similarity	NPC472614
0.6897	Remote Similarity	NPC175614
0.685	Remote Similarity	NPC476190
0.6829	Remote Similarity	NPC133625
0.6783	Remote Similarity	NPC316249
0.6769	Remote Similarity	NPC469515
0.6748	Remote Similarity	NPC307903
0.6748	Remote Similarity	NPC140251
0.6721	Remote Similarity	NPC469852
0.6716	Remote Similarity	NPC477793
0.6716	Remote Similarity	NPC329919
0.6695	Remote Similarity	NPC472162
0.6695	Remote Similarity	NPC472166
0.6695	Remote Similarity	NPC265662
0.6667	Remote Similarity	NPC469853
0.6667	Remote Similarity	NPC469865
0.6667	Remote Similarity	NPC110294
0.6639	Remote Similarity	NPC161855
0.6638	Remote Similarity	NPC472613
0.6612	Remote Similarity	NPC473596
0.661	Remote Similarity	NPC288350
0.661	Remote Similarity	NPC173329
0.6589	Remote Similarity	NPC475642
0.6585	Remote Similarity	NPC472749
0.6585	Remote Similarity	NPC472751
0.6581	Remote Similarity	NPC116930
0.6571	Remote Similarity	NPC230889
0.6555	Remote Similarity	NPC472167
0.6535	Remote Similarity	NPC476269
0.6529	Remote Similarity	NPC175531
0.6529	Remote Similarity	NPC313234
0.6519	Remote Similarity	NPC262845
0.6519	Remote Similarity	NPC68293
0.6518	Remote Similarity	NPC161670
0.6508	Remote Similarity	NPC122926
0.6508	Remote Similarity	NPC113012
0.6504	Remote Similarity	NPC472748
0.6496	Remote Similarity	NPC475098
0.6496	Remote Similarity	NPC189651
0.6491	Remote Similarity	NPC45409
0.6475	Remote Similarity	NPC128501
0.6475	Remote Similarity	NPC469598
0.6471	Remote Similarity	NPC165332
0.6471	Remote Similarity	NPC180722
0.6471	Remote Similarity	NPC195645
0.6471	Remote Similarity	NPC473291
0.6466	Remote Similarity	NPC471399
0.6466	Remote Similarity	NPC475879
0.6457	Remote Similarity	NPC29501
0.6441	Remote Similarity	NPC121825
0.6441	Remote Similarity	NPC5418
0.6429	Remote Similarity	NPC477786
0.6429	Remote Similarity	NPC477784
0.6429	Remote Similarity	NPC477785
0.6429	Remote Similarity	NPC473578
0.6429	Remote Similarity	NPC298484
0.6423	Remote Similarity	NPC474563
0.6423	Remote Similarity	NPC472747
0.6423	Remote Similarity	NPC472750
0.6418	Remote Similarity	NPC16709
0.641	Remote Similarity	NPC472010
0.6406	Remote Similarity	NPC66108
0.6404	Remote Similarity	NPC316426
0.6404	Remote Similarity	NPC472009
0.6404	Remote Similarity	NPC315395
0.6393	Remote Similarity	NPC469851
0.6393	Remote Similarity	NPC316250
0.6391	Remote Similarity	NPC156379
0.6391	Remote Similarity	NPC475383
0.6378	Remote Similarity	NPC477997
0.6378	Remote Similarity	NPC476290
0.6364	Remote Similarity	NPC471672
0.6364	Remote Similarity	NPC313911
0.6364	Remote Similarity	NPC314854
0.6364	Remote Similarity	NPC475653
0.6357	Remote Similarity	NPC78189
0.6356	Remote Similarity	NPC469645
0.6356	Remote Similarity	NPC469692
0.6349	Remote Similarity	NPC475150
0.6348	Remote Similarity	NPC472007
0.6348	Remote Similarity	NPC300779
0.6333	Remote Similarity	NPC255410
0.6328	Remote Similarity	NPC475608
0.6328	Remote Similarity	NPC21713
0.6325	Remote Similarity	NPC166554
0.6325	Remote Similarity	NPC474098
0.6325	Remote Similarity	NPC475995
0.6325	Remote Similarity	NPC265856
0.632	Remote Similarity	NPC201128
0.6303	Remote Similarity	NPC477241
0.6303	Remote Similarity	NPC65829
0.6296	Remote Similarity	NPC315783
0.6293	Remote Similarity	NPC116231
0.6293	Remote Similarity	NPC60765
0.6293	Remote Similarity	NPC475739
0.6293	Remote Similarity	NPC472008
0.629	Remote Similarity	NPC472755
0.6283	Remote Similarity	NPC471595
0.6283	Remote Similarity	NPC16488
0.6281	Remote Similarity	NPC20066
0.6281	Remote Similarity	NPC239895
0.6281	Remote Similarity	NPC120299
0.6281	Remote Similarity	NPC208094
0.6273	Remote Similarity	NPC231739
0.6261	Remote Similarity	NPC472161
0.6261	Remote Similarity	NPC164393
0.625	Remote Similarity	NPC204639
0.625	Remote Similarity	NPC300710
0.625	Remote Similarity	NPC272050
0.6241	Remote Similarity	NPC241050
0.6239	Remote Similarity	NPC51358
0.6239	Remote Similarity	NPC307092
0.6239	Remote Similarity	NPC295448
0.6239	Remote Similarity	NPC212598
0.623	Remote Similarity	NPC203627
0.623	Remote Similarity	NPC166770
0.623	Remote Similarity	NPC300584
0.6228	Remote Similarity	NPC70424
0.6228	Remote Similarity	NPC243618
0.6222	Remote Similarity	NPC290261
0.622	Remote Similarity	NPC473807
0.6214	Remote Similarity	NPC101372
0.621	Remote Similarity	NPC189609
0.621	Remote Similarity	NPC197835
0.621	Remote Similarity	NPC303653
0.621	Remote Similarity	NPC140591
0.621	Remote Similarity	NPC291500
0.621	Remote Similarity	NPC472754
0.6195	Remote Similarity	NPC477487
0.6186	Remote Similarity	NPC145666
0.6186	Remote Similarity	NPC477866
0.6186	Remote Similarity	NPC477865
0.6182	Remote Similarity	NPC473536
0.6179	Remote Similarity	NPC215253
0.6179	Remote Similarity	NPC475053
0.6179	Remote Similarity	NPC185253
0.6174	Remote Similarity	NPC187529
0.6174	Remote Similarity	NPC471494
0.6172	Remote Similarity	NPC38154
0.6154	Remote Similarity	NPC106051
0.6154	Remote Similarity	NPC473658
0.6154	Remote Similarity	NPC53454
0.6154	Remote Similarity	NPC316186
0.6154	Remote Similarity	NPC26078
0.6148	Remote Similarity	NPC266842
0.6148	Remote Similarity	NPC471694
0.6147	Remote Similarity	NPC315552
0.6142	Remote Similarity	NPC315531
0.6142	Remote Similarity	NPC266514
0.6134	Remote Similarity	NPC32552
0.6134	Remote Similarity	NPC314500
0.6131	Remote Similarity	NPC160493
0.6129	Remote Similarity	NPC110443
0.6129	Remote Similarity	NPC472753
0.6129	Remote Similarity	NPC128733
0.6129	Remote Similarity	NPC46998
0.6129	Remote Similarity	NPC133907
0.6129	Remote Similarity	NPC185141
0.6121	Remote Similarity	NPC234038
0.6121	Remote Similarity	NPC261721
0.6121	Remote Similarity	NPC472136
0.6121	Remote Similarity	NPC311163
0.6119	Remote Similarity	NPC313802
0.6119	Remote Similarity	NPC67917
0.6119	Remote Similarity	NPC314268
0.6119	Remote Similarity	NPC477515
0.6116	Remote Similarity	NPC295347
0.6111	Remote Similarity	NPC74035
0.6111	Remote Similarity	NPC472756
0.6107	Remote Similarity	NPC469496
0.6107	Remote Similarity	NPC469454
0.6107	Remote Similarity	NPC469463
0.6106	Remote Similarity	NPC112868
0.6106	Remote Similarity	NPC275766
0.6102	Remote Similarity	NPC471054

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 NPC271621 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	90
0.1-0.2	390
0.2-0.3	2376
0.3-0.4	4277
0.4-0.5	1863
0.5-0.6	140
0.6-0.7	5
0.7-0.8	1
0.8-0.85	3
0.85-0.9	4
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9533	High Similarity	NPD7116	Clinical (unspecified phase)
0.887	High Similarity	NPD7299	Clinical (unspecified phase)
0.8772	High Similarity	NPD7500	Approved
0.8718	High Similarity	NPD7623	Phase 3
0.8718	High Similarity	NPD7624	Clinical (unspecified phase)
0.843	Intermediate Similarity	NPD7747	Phase 1
0.843	Intermediate Similarity	NPD7746	Phase 1
0.8319	Intermediate Similarity	NPD7739	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7601	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD7505	Discontinued
0.6471	Remote Similarity	NPD7839	Suspended
0.633	Remote Similarity	NPD4756	Discovery
0.6296	Remote Similarity	NPD7829	Approved
0.6296	Remote Similarity	NPD7830	Approved
0.625	Remote Similarity	NPD6421	Discontinued
0.623	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6186	Remote Similarity	NPD6698	Approved
0.6186	Remote Similarity	NPD46	Approved
0.6172	Remote Similarity	NPD6413	Approved
0.6165	Remote Similarity	NPD7641	Discontinued
0.6159	Remote Similarity	NPD8074	Phase 3
0.6148	Remote Similarity	NPD8444	Approved
0.614	Remote Similarity	NPD6110	Phase 1
0.6099	Remote Similarity	NPD7260	Phase 2
0.605	Remote Similarity	NPD7838	Discovery
0.6028	Remote Similarity	NPD6914	Discontinued
0.6	Remote Similarity	NPD7983	Approved
0.5971	Remote Similarity	NPD8273	Phase 1
0.5942	Remote Similarity	NPD7642	Approved
0.5917	Remote Similarity	NPD5785	Approved
0.5878	Remote Similarity	NPD6420	Discontinued
0.5862	Remote Similarity	NPD8415	Approved
0.5862	Remote Similarity	NPD7154	Phase 3
0.5857	Remote Similarity	NPD4816	Clinical (unspecified phase)
0.5833	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.5833	Remote Similarity	NPD6845	Suspended
0.5822	Remote Similarity	NPD8387	Clinical (unspecified phase)
0.5794	Remote Similarity	NPD6404	Discontinued
0.5781	Remote Similarity	NPD2258	Approved
0.5781	Remote Similarity	NPD2259	Approved
0.5763	Remote Similarity	NPD5363	Approved
0.5755	Remote Similarity	NPD8080	Discontinued
0.5745	Remote Similarity	NPD8451	Approved
0.5739	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.5725	Remote Similarity	NPD6686	Approved
0.5704	Remote Similarity	NPD8448	Approved
0.5701	Remote Similarity	NPD3704	Approved
0.5701	Remote Similarity	NPD6108	Clinical (unspecified phase)
0.5694	Remote Similarity	NPD8391	Approved
0.5694	Remote Similarity	NPD8392	Approved
0.5694	Remote Similarity	NPD8390	Approved
0.5691	Remote Similarity	NPD5779	Approved
0.5691	Remote Similarity	NPD5778	Approved
0.5674	Remote Similarity	NPD8341	Approved
0.5674	Remote Similarity	NPD8342	Approved
0.5674	Remote Similarity	NPD8340	Approved
0.5674	Remote Similarity	NPD8299	Approved
0.5649	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.5634	Remote Similarity	NPD5108	Clinical (unspecified phase)
0.562	Remote Similarity	NPD7115	Discovery

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