NPASS Compound

Structure

CID61270 OpenBabel06191715392D 24 24 0 0 1 0 0 0 0 0999 V2000 1.0000 1.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 4.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.4641 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 6 0 0 0 2 5 1 0 0 0 0 2 8 1 6 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 1 0 0 0 4 19 1 6 0 0 0 5 6 1 0 0 0 0 5 20 1 1 0 0 0 6 21 1 6 0 0 0 10 22 1 0 0 0 0 11 22 1 0 0 0 0 12 22 2 0 0 0 0 13 23 1 0 0 0 0 14 23 1 0 0 0 0 15 23 2 0 0 0 0 16 24 1 0 0 0 0 17 24 1 0 0 0 0 18 24 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	419.96
Volume:	295.111
LogP:	-3.316
LogD:	-1.6
LogS:	0.119
# Rotatable Bonds:	6
TPSA:	251.49
# H-Bond Aceptor:	15
# H-Bond Donor:	6
# Rings:	1
# Heavy Atoms:	18

MedChem Properties

QED Drug-Likeness Score:	0.235
Synthetic Accessibility Score:	6.699
Fsp3:	1.0
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	1
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.656
MDCK Permeability:	0.000177712194272317
Pgp-inhibitor:	0.0
Pgp-substrate:	0.027
Human Intestinal Absorption (HIA):	0.944
20% Bioavailability (F20%):	0.988
30% Bioavailability (F30%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.299
Plasma Protein Binding (PPB):	14.421731948852539%
Volume Distribution (VD):	0.24
Pgp-substrate:	57.502132415771484%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001
CYP1A2-substrate:	0.006
CYP2C19-inhibitor:	0.051
CYP2C19-substrate:	0.023
CYP2C9-inhibitor:	0.001
CYP2C9-substrate:	0.614
CYP2D6-inhibitor:	0.042
CYP2D6-substrate:	0.058
CYP3A4-inhibitor:	0.002
CYP3A4-substrate:	0.0

ADMET: Excretion

Clearance (CL):	1.447
Half-life (T1/2):	0.896

ADMET: Toxicity

hERG Blockers:	0.015
Human Hepatotoxicity (H-HT):	0.018
Drug-inuced Liver Injury (DILI):	0.003
AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.924
Skin Sensitization:	0.332
Carcinogencity:	0.022
Eye Corrosion:	0.98
Eye Irritation:	0.559
Respiratory Toxicity:	0.239

Download Data

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

Natural Product: NPC61270

Natural Product ID:	NPC61270
*Common Name:**	Ins(1,4,5)P3
IUPAC Name:	[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate
Synonyms:	1,4,5-InsP3; Ionositol 1,4,5-Triphosphate
Standard InCHIKey:	MMWCIQZXVOZEGG-XJTPDSDZSA-N
Standard InCHI:	InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
SMILES:	[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL279107
PubChem CID:	439456
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0004603] Organic oxygen compounds [CHEMONTID:0000323] Organooxygen compounds [CHEMONTID:0000129] Alcohols and polyols [CHEMONTID:0001292] Cyclic alcohols and derivatives [CHEMONTID:0002509] Cyclitols and derivatives [CHEMONTID:0002511] Inositol phosphates

*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
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1172/JCI16309]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1371/journal.pone.0115359]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[10557354]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[11034610]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[11419736]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[11530998]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[1175644]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[12391014]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[12812989]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[12840027]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[12878451]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[15084647]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[1521032]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[15230696]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[15314235]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[16112079]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[16770722]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[1687010]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[17116739]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[17190852]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[17875433]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[18311922]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[18544912]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[18799520]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[19425150]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[19961175]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[20506249]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[20601097]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	urine	n.a.	PMID[20708442]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	faeces	n.a.	PMID[20708442]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	bile	n.a.	PMID[20708442]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[20876113]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[21798258]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[2268561]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[22711758]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[23315938]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[23717534]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[23752203]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[23810710]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[23811455]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[23868375]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[23919613]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[24101735]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[24399466]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[24494566]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[24558969]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[24816727]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[25114169]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[25181601]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[25293588]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[25644343]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[26236990]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[27471436]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[3179836]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[347637]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[4696527]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[5432584]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[6121420]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[6780563]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[8600370]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[8987136]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[9192820]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[9800648]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO20338	Mus musculus	Species	Muridae	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	40
IC50	17
Kd	18
Ki	6
Others	34

Activity Type	# Activity
Cell Line	8
Individual Protein	56
NON-MOLECULAR	1
Organism	18
Others	28
Protein Family	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT3520	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 3	Bos taurus	IC50	=	14000.0	nM	PMID[546044]
NPT3521	Individual Protein	Type I inositol-1,4,5-trisphosphate 5-phosphatase	Homo sapiens	Ki	=	15000.0	nM	PMID[546047]
NPT3522	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Homo sapiens	IC50	=	300.0	nM	PMID[546051]
NPT3524	Individual Protein	Type 1 InsP3 receptor isoform S2	Sus scrofa	IC50	=	20.0	nM	PMID[546055]
NPT3525	Individual Protein	Inositol 1,4,5-trisphosphate binding protein	Rattus norvegicus	IC50	=	40.0	nM	PMID[546056]
NPT3525	Individual Protein	Inositol 1,4,5-trisphosphate binding protein	Rattus norvegicus	IC50	=	150.0	nM	PMID[546057]
NPT3526	Individual Protein	Inositol-trisphosphate 3-kinase A	Rattus norvegicus	IC50	=	43700.0	nM	PMID[546058]
NPT3526	Individual Protein	Inositol-trisphosphate 3-kinase A	Rattus norvegicus	IC50	=	6300.0	nM	PMID[546059]
NPT3526	Individual Protein	Inositol-trisphosphate 3-kinase A	Rattus norvegicus	IC50	=	2600.0	nM	PMID[546060]
NPT137	Cell Line	L1210	Mus musculus	EC50	=	740.0	nM	PMID[546062]
NPT3527	Cell Line	RBL-1	Rattus norvegicus	EC50	=	4300.0	nM	PMID[546062]
NPT519	Cell Line	SH-SY5Y	Homo sapiens	EC50	=	171.4	nM	PMID[546063]
NPT3527	Cell Line	RBL-1	Rattus norvegicus	EC50	=	4200.0	nM	PMID[546064]
NPT137	Cell Line	L1210	Mus musculus	EC50	=	123.0	nM	PMID[546065]
NPT3528	Cell Line	Lvec		EC50	=	247.0	nM	PMID[546065]
NPT519	Cell Line	SH-SY5Y	Homo sapiens	EC50	=	51.6	nM	PMID[546065]
NPT3527	Cell Line	RBL-1	Rattus norvegicus	EC50	=	170.0	nM	PMID[546065]
NPT3529	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 3	Homo sapiens	Kd	=	195.0	nM	PMID[546071]
NPT3522	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Homo sapiens	Kd	=	260.0	nM	PMID[546072]
NPT3522	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Homo sapiens	Relative affinity	=	5.8	n.a.	PMID[546072]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	RBA	=	1.0	n.a.	PMID[546075]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	EC50	=	24.8	nM	PMID[546076]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Activity	=	78.0	%	PMID[546076]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	EC50	=	24.8	nM	PMID[546077]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Inhibition	=	78.0	%	PMID[546077]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Ratio	=	0.09	n.a.	PMID[546077]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	EC50	=	20.0	nM	PMID[546079]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Kd	=	12.5	nM	PMID[546079]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Ratio	=	1.6	n.a.	PMID[546079]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Kd	=	2.32	nM	PMID[546079]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Kd	=	0.21	nM	PMID[546079]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Kd	=	0.27	nM	PMID[546079]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Kd	=	0.98	nM	PMID[546079]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Kd	=	0.46	nM	PMID[546079]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Kd	=	0.45	nM	PMID[546079]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Kd	=	2.64	nM	PMID[546079]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	EC50	=	22.3	nM	PMID[546079]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	EC50	=	26.6	nM	PMID[546079]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	EC50	=	40.8	nM	PMID[546079]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	EC50	=	85.0	nM	PMID[546079]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Activity	=	77.0	%	PMID[546079]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	EC50	=	23.0	nM	PMID[546080]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Activity	=	74.0	%	PMID[546080]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	EC50	=	61.66	nM	PMID[546081]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	EC50	=	62.0	nM	PMID[546081]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Emax	=	82.0	%	PMID[546081]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Kd	=	128.82	nM	PMID[546081]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Kd	=	128.0	nM	PMID[546081]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	EC50	=	131.83	nM	PMID[546082]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	EC50	=	133.0	nM	PMID[546082]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Activity	=	63.0	%	PMID[546082]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	EC50	=	209.0	nM	PMID[546082]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	EC50	=	208.93	nM	PMID[546082]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Activity	=	76.0	%	PMID[546082]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Kd	=	8.71	nM	PMID[546082]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Ratio	=	24.0	n.a.	PMID[546082]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Activity	=	-0.14	pA/pF	PMID[546082]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Ratio	=	17.0	n.a.	PMID[546083]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Ratio	=	14.0	n.a.	PMID[546083]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Kd	=	8.7	nM	PMID[546083]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	Activity	=	78.8	%	PMID[546083]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	EC50	=	126.0	nM	PMID[546083]
NPT3530	Individual Protein	Inositol 1,4,5-trisphosphate receptor type 1	Rattus norvegicus	EC50	=	125.89	nM	PMID[546083]
NPT27	Others	Unspecified		Log K1	=	7.85	n.a.	PMID[546044]
NPT27	Others	Unspecified		Log K2	=	6.4	n.a.	PMID[546044]
NPT27	Others	Unspecified		Log K3	=	5.31	n.a.	PMID[546044]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EC50	=	329.0	nM	PMID[546045]
NPT2	Others	Unspecified		EC50	=	52.0	nM	PMID[546046]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Km	=	1500.0	nM	PMID[546046]
NPT605	Organism	Homo sapiens	Homo sapiens	Km	n.a.	31800.0	nM	PMID[546046]
NPT2	Others	Unspecified		Ki	=	850.0	nM	PMID[546047]
NPT2	Others	Unspecified		Ki	=	2200.0	nM	PMID[546047]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	EC50	=	52.1	nM	PMID[546047]
NPT875	Organism	Bos taurus	Bos taurus	Kd	=	10.0	nM	PMID[546048]
NPT2	Others	Unspecified		Ki	=	39000.0	nM	PMID[546049]
NPT2	Others	Unspecified		Ki	=	124000.0	nM	PMID[546049]
NPT2	Others	Unspecified		Km	=	40000.0	nM	PMID[546049]
NPT605	Organism	Homo sapiens	Homo sapiens	EC50	=	120.0	nM	PMID[546049]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EC50	=	100.0	nM	PMID[546050]
NPT2	Others	Unspecified		IC50	=	10.0	nM	PMID[546051]
NPT3523	Protein Family	Inositol 1,4,5-trisphosphate receptor	Homo sapiens	IC50	=	200.0	nM	PMID[546051]
NPT2	Others	Unspecified		Ki	=	44000.0	nM	PMID[546052]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EC50	=	90.0	nM	PMID[546053]
NPT2	Others	Unspecified		Km	=	19000.0	nM	PMID[546054]
NPT610	Others	Molecular identity unknown		EC50	=	120.0	nM	PMID[546054]
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	EC50	=	400.0	nM	PMID[546056]
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	EC50	=	1670.0	nM	PMID[546057]
NPT2	Others	Unspecified		IC50	=	48000.0	nM	PMID[546061]
NPT3523	Protein Family	Inositol 1,4,5-trisphosphate receptor	Homo sapiens	IC50	=	52.0	nM	PMID[546063]
NPT3523	Protein Family	Inositol 1,4,5-trisphosphate receptor	Homo sapiens	IC50	=	33.5	nM	PMID[546065]
NPT3523	Protein Family	Inositol 1,4,5-trisphosphate receptor	Homo sapiens	IC50	=	4.43	nM	PMID[546065]
NPT2	Others	Unspecified		Hill coefficient	=	1.0	n.a.	PMID[546065]
NPT2	Others	Unspecified		Hill coefficient	=	0.96	n.a.	PMID[546065]
NPT2	Others	Unspecified		Hill coefficient	=	1.168	n.a.	PMID[546065]
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	EC50	=	180.0	nM	PMID[546066]
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	EC50	=	2070.0	nM	PMID[546067]
NPT2	Others	Unspecified		IC50	=	3550.0	nM	PMID[546068]
NPT2	Others	Unspecified		IC50	=	12400.0	nM	PMID[546069]
NPT2	Others	Unspecified		IC50	=	5.5	nM	PMID[546070]
NPT2	Others	Unspecified		EC50	=	51.6	nM	PMID[546070]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EC50	=	185.0	nM	PMID[546073]
NPT2	Others	Unspecified		Hill slope	=	2.3	n.a.	PMID[546073]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Max response	=	35.0	%	PMID[546073]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EC50	=	0.08	nM	PMID[546073]
NPT2	Others	Unspecified		Kd	=	4.56	nM	PMID[546074]
NPT2	Others	Unspecified		Ratio	=	1.0	n.a.	PMID[546074]
NPT2	Others	Unspecified		Hill coefficient	=	1.16	n.a.	PMID[546074]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EC50	=	90.0	nM	PMID[546074]
NPT2	Others	Unspecified		Hill coefficient	=	1.48	n.a.	PMID[546074]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Max response	=	59.0	%	PMID[546074]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Relative activity	=	1.0	n.a.	PMID[546075]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EC50	=	300.0	nM	PMID[546075]
NPT35	Others	n.a.		Kd	=	54.0	nM	PMID[546078]

☑ 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 NPC61270 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	1637
0.1-0.2	15770
0.2-0.3	19480
0.3-0.4	5177
0.4-0.5	455
0.5-0.6	107
0.6-0.7	47
0.7-0.8	8
0.8-0.85	7
0.85-0.9	2
0.9-0.95	1
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC325822
0.9375	High Similarity	NPC325153
0.9375	High Similarity	NPC278465
0.9375	High Similarity	NPC322803
0.9375	High Similarity	NPC321102
0.913	High Similarity	NPC314613
0.8542	High Similarity	NPC188428
0.8542	High Similarity	NPC318700
0.8222	Intermediate Similarity	NPC88278
0.8222	Intermediate Similarity	NPC227707
0.8222	Intermediate Similarity	NPC99573
0.8222	Intermediate Similarity	NPC111882
0.8222	Intermediate Similarity	NPC102981
0.7857	Intermediate Similarity	NPC174485
0.7551	Intermediate Similarity	NPC207656
0.7551	Intermediate Similarity	NPC107091
0.7547	Intermediate Similarity	NPC103672
0.7547	Intermediate Similarity	NPC320043
0.7407	Intermediate Similarity	NPC314821
0.7407	Intermediate Similarity	NPC317626
0.7407	Intermediate Similarity	NPC317501
0.7358	Intermediate Similarity	NPC329095
0.7255	Intermediate Similarity	NPC88638
0.7111	Intermediate Similarity	NPC192065
0.7111	Intermediate Similarity	NPC86412
0.7111	Intermediate Similarity	NPC325034
0.7111	Intermediate Similarity	NPC293908
0.7111	Intermediate Similarity	NPC66052
0.7018	Intermediate Similarity	NPC3547
0.6735	Remote Similarity	NPC266553
0.6667	Remote Similarity	NPC321873
0.6545	Remote Similarity	NPC322158
0.6545	Remote Similarity	NPC329128
0.6444	Remote Similarity	NPC197207
0.6444	Remote Similarity	NPC321170
0.6444	Remote Similarity	NPC149070
0.6444	Remote Similarity	NPC127074
0.6444	Remote Similarity	NPC31433
0.6444	Remote Similarity	NPC187058
0.6444	Remote Similarity	NPC182541
0.6444	Remote Similarity	NPC266566
0.6393	Remote Similarity	NPC323945
0.6346	Remote Similarity	NPC320240
0.6346	Remote Similarity	NPC70756
0.6316	Remote Similarity	NPC300235
0.6316	Remote Similarity	NPC476136
0.6316	Remote Similarity	NPC476149
0.6316	Remote Similarity	NPC244869
0.629	Remote Similarity	NPC320296
0.6111	Remote Similarity	NPC165846
0.6111	Remote Similarity	NPC21209
0.6111	Remote Similarity	NPC289758
0.6111	Remote Similarity	NPC199857
0.6111	Remote Similarity	NPC285364
0.6111	Remote Similarity	NPC176017
0.6111	Remote Similarity	NPC73906
0.6111	Remote Similarity	NPC92246
0.6111	Remote Similarity	NPC69445
0.6111	Remote Similarity	NPC255377
0.6038	Remote Similarity	NPC29721
0.6027	Remote Similarity	NPC317263
0.6	Remote Similarity	NPC321087
0.6	Remote Similarity	NPC277475
0.5968	Remote Similarity	NPC182903
0.5893	Remote Similarity	NPC14144
0.5862	Remote Similarity	NPC326533
0.5789	Remote Similarity	NPC42503
0.5789	Remote Similarity	NPC282143
0.5789	Remote Similarity	NPC299781
0.5789	Remote Similarity	NPC157193
0.5789	Remote Similarity	NPC328954
0.5778	Remote Similarity	NPC301586
0.5778	Remote Similarity	NPC325345
0.5778	Remote Similarity	NPC33415
0.5714	Remote Similarity	NPC252918
0.5714	Remote Similarity	NPC476209
0.5714	Remote Similarity	NPC230789
0.569	Remote Similarity	NPC323574
0.5667	Remote Similarity	NPC246558
0.5667	Remote Similarity	NPC242073
0.5667	Remote Similarity	NPC323361
0.5667	Remote Similarity	NPC157514
0.5667	Remote Similarity	NPC165198
0.5667	Remote Similarity	NPC67660
0.5667	Remote Similarity	NPC89145
0.5667	Remote Similarity	NPC269166
0.5667	Remote Similarity	NPC130683
0.5667	Remote Similarity	NPC107914
0.5667	Remote Similarity	NPC145112
0.5667	Remote Similarity	NPC58629
0.5614	Remote Similarity	NPC247546
0.5614	Remote Similarity	NPC172086
0.5614	Remote Similarity	NPC112363

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 NPC61270 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	1929
0.1-0.2	5481
0.2-0.3	1273
0.3-0.4	318
0.4-0.5	85
0.5-0.6	38
0.6-0.7	17
0.7-0.8	5
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD9061	Clinical (unspecified phase)
0.8542	High Similarity	NPD9065	Phase 3
0.8222	Intermediate Similarity	NPD8996	Phase 3
0.8222	Intermediate Similarity	NPD8995	Clinical (unspecified phase)
0.8039	Intermediate Similarity	NPD8991	Phase 1
0.7551	Intermediate Similarity	NPD9218	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD9219	Approved
0.7547	Intermediate Similarity	NPD9050	Approved
0.7547	Intermediate Similarity	NPD9049	Discontinued
0.7407	Intermediate Similarity	NPD9035	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD9036	Phase 3
0.7111	Intermediate Similarity	NPD9053	Approved
0.7111	Intermediate Similarity	NPD9052	Approved
0.7111	Intermediate Similarity	NPD9051	Approved
0.6444	Remote Similarity	NPD8814	Phase 3
0.6444	Remote Similarity	NPD8237	Approved
0.6222	Remote Similarity	NPD8236	Phase 1
0.6222	Remote Similarity	NPD8234	Approved
0.6222	Remote Similarity	NPD8235	Approved
0.6154	Remote Similarity	NPD8958	Phase 2
0.6154	Remote Similarity	NPD8957	Approved
0.6111	Remote Similarity	NPD8993	Phase 1
0.6111	Remote Similarity	NPD9000	Phase 3
0.6111	Remote Similarity	NPD8997	Approved
0.6111	Remote Similarity	NPD8994	Approved
0.6111	Remote Similarity	NPD8999	Phase 3
0.6111	Remote Similarity	NPD8998	Phase 2
0.6038	Remote Similarity	NPD9006	Approved
0.5893	Remote Similarity	NPD8965	Approved
0.5893	Remote Similarity	NPD8966	Approved
0.5862	Remote Similarity	NPD905	Approved
0.5862	Remote Similarity	NPD904	Phase 3
0.5778	Remote Similarity	NPD8549	Clinical (unspecified phase)
0.5778	Remote Similarity	NPD8988	Clinical (unspecified phase)
0.5686	Remote Similarity	NPD8976	Approved
0.5686	Remote Similarity	NPD8977	Phase 3
0.5667	Remote Similarity	NPD892	Phase 3
0.5667	Remote Similarity	NPD890	Clinical (unspecified phase)
0.5667	Remote Similarity	NPD894	Approved
0.5667	Remote Similarity	NPD889	Approved
0.5667	Remote Similarity	NPD893	Approved
0.5667	Remote Similarity	NPD888	Phase 3
0.5667	Remote Similarity	NPD895	Approved
0.5667	Remote Similarity	NPD891	Phase 3
0.5667	Remote Similarity	NPD887	Approved
0.5614	Remote Similarity	NPD9005	Phase 3
0.5614	Remote Similarity	NPD9139	Approved
0.5614	Remote Similarity	NPD9003	Clinical (unspecified phase)
0.5614	Remote Similarity	NPD9004	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