NPASS Compound

Structure

NPC483435 OpenBabel06302215332D 28 30 0 0 0 0 0 0 0 0999 V2000 5.6962 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -7.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8301 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 27 1 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 6 7 2 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 26 27 2 0 0 0 0 M CHG 1 2 1 M END $$$$

Physi-Chem Properties

Molecular Weight:	372.24
Volume:	423.231
LogP:	4.357
LogD:	2.437
LogS:	-4.84
# Rotatable Bonds:	4
TPSA:	9.49
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	3

MedChem Properties

QED Drug-Likeness Score:	0.733
Synthetic Accessibility Score:	2.771
Fsp3:	0.24
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Rejected
BMS Rule:	1
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	1

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.65
MDCK Permeability:	2.4021359422476962e-05
Pgp-inhibitor:	0.998
Pgp-substrate:	0.999
Human Intestinal Absorption (HIA):	0.935
20% Bioavailability (F20%):	0.709
30% Bioavailability (F30%):	0.781

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.123
Plasma Protein Binding (PPB):	93.62354278564453%
Volume Distribution (VD):	1.071
Pgp-substrate:	4.4519524574279785%

ADMET: Metabolism

CYP1A2-inhibitor:	0.32
CYP1A2-substrate:	0.81
CYP2C19-inhibitor:	0.646
CYP2C19-substrate:	0.709
CYP2C9-inhibitor:	0.062
CYP2C9-substrate:	0.018
CYP2D6-inhibitor:	0.174
CYP2D6-substrate:	0.845
CYP3A4-inhibitor:	0.518
CYP3A4-substrate:	0.339

ADMET: Excretion

Clearance (CL):	5.166
Half-life (T1/2):	0.566

ADMET: Toxicity

hERG Blockers:	0.184
Human Hepatotoxicity (H-HT):	0.012
Drug-inuced Liver Injury (DILI):	0.867
AMES Toxicity:	0.527
Rat Oral Acute Toxicity:	0.283
Maximum Recommended Daily Dose:	0.759
Skin Sensitization:	0.88
Carcinogencity:	0.969
Eye Corrosion:	0.022
Eye Irritation:	0.911
Respiratory Toxicity:	0.986

Download Data

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

Natural Product: NPC483435

Natural Product ID:	NPC483435
*Common Name:**	ZXJXZNDDNMQXFV-UHFFFAOYSA-M
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	ZXJXZNDDNMQXFV-UHFFFAOYSA-M
Standard InCHI:	InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1
SMILES:	C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)C.[Cl-]
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	11057
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0002448] Benzenoids [CHEMONTID:0002279] Benzene and substituted derivatives [CHEMONTID:0000369] Diphenylmethanes

*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
NPO13045	Kielmeyera albopunctata	Species	Calophyllaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12762797]
NPO40847	Evolvulus linarioides	Species	n.a.	n.a.	Aerial Parts	n.a.	n.a.	PMID[32364737]
NPO17403	Peperomia galioides	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7769398]
NPO17403	Peperomia galioides	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8759169]
NPO22205	Trixis vauthieri	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[9287419]
NPO22205	Trixis vauthieri	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO13045	Kielmeyera albopunctata	Species	Calophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17403	Peperomia galioides	Species	Piperaceae	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	2
ED50	1
IC50	20
MIC	52
Others	43

Activity Type	# Activity
Cell Line	8
Individual Protein	3
NON-MOLECULAR	6
Organism	79
Others	14
PROTEIN COMPLEX	10
SINGLE PROTEIN	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1229	Cell Line	Huh-7	Homo sapiens	CC50	=	1434.0	nM	PMID[18579783]
NPT613	Individual Protein	Solute carrier family 22 member 1	Homo sapiens	Activity	=	7.7	uM	PMID[12606755]
NPT1886	Cell Line	J774	Mus musculus	CC50	=	450.0	nM	PMID[26549870]
NPT1886	Cell Line	J774	Mus musculus	CC50	=	450.0	nM	PMID[29031078]
NPT1635	Cell Line	H9c2	Rattus norvegicus	CC50	=	1500.0	nM	PMID[29031078]
NPT1886	Cell Line	J774	Mus musculus	CC50	=	4100.0	nM	PMID[29523468]
NPT886	Cell Line	NIH3T3	Mus musculus	IC50	=	5300.0	nM	PMID[30108998]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	400.0	nM	PMID[30108998]
NPT1886	Cell Line	J774	Mus musculus	CC50	=	800.0	nM	PMID[32364737]
NPT27	Others	Unspecified		ED50	=	536.0	uM	PMID[11985478]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	100.0	ug.mL-1	PMID[11591517]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	245100.0	nM	PMID[11591517]
NPT2	Others	Unspecified		Ratio	=	1.0	n.a.	PMID[11591517]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	ID50	=	536.0	uM	DOI[10.1016/0960-894X(95)00541-5]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	100.0	%	PMID[16722639]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	32.0	ug.mL-1	PMID[17210767]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.5	ug.mL-1	PMID[17210767]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	8.0	ug.mL-1	PMID[17210767]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	67.0	%	PMID[17055730]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	100.0	%	PMID[17055730]
NPT1173	Organism	Candida albicans SC5314	Candida albicans SC5314	MIC	=	0.2	ug.mL-1	PMID[17325226]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	0.2	ug.mL-1	PMID[17325226]
NPT1173	Organism	Candida albicans SC5314	Candida albicans SC5314	MIC	=	0.4	ug.mL-1	PMID[17325226]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	0.4	ug.mL-1	PMID[17325226]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	536000.0	nM	PMID[18378461]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	100.0	%	PMID[18706738]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	100.0	%	PMID[8699188]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	50.0	%	PMID[9287419]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	76000.0	nM	PMID[14738383]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	100.0	%	PMID[7964785]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	50.0	%	PMID[12762797]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	536000.0	nM	PMID[18570370]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	16.0	ug.mL-1	PMID[17548499]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	2.0	ug.mL-1	PMID[17548499]
NPT19	Organism	Escherichia coli	Escherichia coli	Ratio	=	1.0	n.a.	PMID[17548499]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	256.0	ug.mL-1	PMID[17638702]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	512.0	ug.mL-1	PMID[17638702]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	1024.0	ug.mL-1	PMID[17638702]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	4096.0	ug.mL-1	PMID[17638702]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	536000.0	nM	PMID[18045742]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	7.5	ug.mL-1	PMID[11975501]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	22.13	nM	PMID[18579783]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	170.3	nM	PMID[18579783]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	2100.0	nM	PMID[19683450]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	40.0	ug.mL-1	PMID[19884363]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1.5	ug.mL-1	PMID[19884363]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.5	ug.mL-1	PMID[20038628]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4.0	ug.mL-1	PMID[20038628]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	2.0	ug.mL-1	PMID[18694955]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	1.0	ug.mL-1	PMID[18694955]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	0.5	ug.mL-1	PMID[18694955]
NPT746	Organism	Pasteurella multocida	Pasteurella multocida	MIC	=	12.5	ug.mL-1	PMID[18725450]
NPT746	Organism	Pasteurella multocida	Pasteurella multocida	MIC	=	3.125	ug.mL-1	PMID[18725450]
NPT746	Organism	Pasteurella multocida	Pasteurella multocida	MIC	=	6.25	ug.mL-1	PMID[18725450]
NPT746	Organism	Pasteurella multocida	Pasteurella multocida	Ratio	=	4.0	n.a.	PMID[18725450]
NPT746	Organism	Pasteurella multocida	Pasteurella multocida	Ratio	=	1.0	n.a.	PMID[18725450]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	2.5	ug.mL-1	PMID[18591276]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.625	ug.mL-1	PMID[18591276]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.13	ug.mL-1	PMID[20660673]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>=	1.0	ug.mL-1	PMID[20660673]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.5	ug.mL-1	PMID[20660673]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	100.0	%	PMID[21506600]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	536000.0	nM	PMID[22483633]
NPT27	Others	Unspecified		LC50	=	0.11	ug.mL-1	PMID[23006639]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	31000.0	nM	PMID[23279867]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	92.5	%	PMID[23571415]
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	109.58	%	PMID[23571415]
NPT27	Others	Unspecified		LC50	=	480.0	nM	PMID[24871307]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	LC50	=	6.2	ug.mL-1	PMID[25238291]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	LC50	=	15.8	ug.mL-1	PMID[25238291]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	2800.0	nM	PMID[27688187]
NPT2	Others	Unspecified		Activity	=	15.2	%	PMID[28927904]
NPT2	Others	Unspecified		Activity	=	84.8	%	PMID[28927904]
NPT2	Others	Unspecified		Activity	=	27.3	%	PMID[28927904]
NPT2	Others	Unspecified		Activity	=	72.6	%	PMID[28927904]
NPT2	Others	Unspecified		IC50	=	600.0	nM	PMID[30108998]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	10.34	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT21773	SINGLE PROTEIN	Thiosulfate sulfurtransferase	Homo sapiens	IC50	=	16000.0	nM	PMID[30852084]
NPT2	Others	Unspecified		IC50	>	63000.0	nM	PMID[30852084]
NPT21772	PROTEIN COMPLEX	GroEL/GroES	Escherichia coli	IC50	=	15000.0	nM	PMID[30852084]
NPT21772	PROTEIN COMPLEX	GroEL/GroES	Escherichia coli	IC50	=	11000.0	nM	PMID[30852084]
NPT21774	PROTEIN COMPLEX	HSP60/HSP10	Homo sapiens	IC50	=	5800.0	nM	PMID[30852084]
NPT21775	SINGLE PROTEIN	60 kDa chaperonin	Escherichia coli (strain K12)	IC50	>	250000.0	nM	PMID[30852084]
NPT2	Others	Unspecified		Ratio IC50	=	1.0	n.a.	PMID[30852084]
NPT21772	PROTEIN COMPLEX	GroEL/GroES	Escherichia coli	Inhibition	=	93.0	%	PMID[30852084]
NPT21772	PROTEIN COMPLEX	GroEL/GroES	Escherichia coli	Inhibition	=	75.0	%	PMID[30852084]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	6.203	%	DOI[10.6019/CHEMBL4495564]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.52	%	DOI[10.6019/CHEMBL4495565]

☑ 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 NPC483435 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	698
0.1-0.2	7492
0.2-0.3	15287
0.3-0.4	12145
0.4-0.5	5051
0.5-0.6	1608
0.6-0.7	366
0.7-0.8	47
0.8-0.85	2
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 NPC483435 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	345
0.1-0.2	745
0.2-0.3	1114
0.3-0.4	1583
0.4-0.5	3162
0.5-0.6	1660
0.6-0.7	468
0.7-0.8	63
0.8-0.85	6
0.85-0.9	2
0.9-0.95	0
0.95-1	2

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