NPASS Compound

Natural Product: NPC488204

Natural Product ID	NPC488204
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	HQJDTNQUMAVTSG-BECFAGSESA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

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0 5.9177 0.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1573 -1.6217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0308 -25.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 18 21 1 0 17 22 1 0 23 22 1 6 23 24 1 0 23 25 1 0 25 26 2 0 23 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 38 43 1 0 43 44 2 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 6 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 52 54 1 0 52 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 6 58 60 1 0 60 61 1 1 60 62 1 0 62 63 1 0 63 64 1 0 51 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 76 79 1 0 75 80 1 0 74 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 85 88 1 0 84 89 1 0 83 90 1 0 70 91 1 0 69 92 1 0 68 93 1 0 67 94 1 0 37 95 1 6 95 96 2 0 95 97 1 0 97 98 1 0 98 99 1 0 99100 1 0 100101 1 0 101102 1 0 102103 1 0 103104 1 0 102105 1 0 101106 1 0 100107 1 0 99108 1 0 108109 1 0 109110 1 0 110111 1 0 111112 1 0 112113 1 0 113114 1 0 113115 1 0 112116 1 0 116117 1 0 117118 1 0 118119 1 0 119120 1 0 120121 1 0 121122 1 0 120123 1 0 119124 1 0 118125 1 0 111126 1 0 126127 1 0 127128 1 0 128129 1 0 129130 1 0 130131 1 0 131132 1 0 132133 1 0 131134 1 0 130135 1 0 129136 1 0 128137 1 0 110138 1 0 3139 1 6 19 13 1 0 40 35 1 0 60 43 1 0 91 66 1 0 105 98 1 0 115109 1 0 123117 1 0 134127 1 0 63 37 1 0 78 73 1 0 87 82 1 0 58 46 1 0 55 47 1 0 1140 1 0 1141 1 0 2142 1 0 4143 1 0 4144 1 0 4145 1 0 5146 1 0 5147 1 0 6148 1 0 6149 1 0 7150 1 0 9151 1 0 9152 1 0 9153 1 0 13154 1 1 14155 1 6 15156 1 0 15157 1 0 15158 1 0 17159 1 6 18160 1 1 19161 1 6 20162 1 0 21163 1 0 24164 1 0 24165 1 0 24166 1 0 25167 1 0 26168 1 0 26169 1 0 27170 1 0 27171 1 0 28172 1 0 28173 1 0 29174 1 0 29175 1 0 30176 1 0 31177 1 0 31178 1 0 31179 1 0 35180 1 1 36181 1 0 36182 1 0 38183 1 6 39184 1 0 39185 1 0 41186 1 0 41187 1 0 41188 1 0 42189 1 0 42190 1 0 42191 1 0 44192 1 0 45193 1 0 45194 1 0 46195 1 1 48196 1 0 48197 1 0 48198 1 0 49199 1 0 49200 1 0 50201 1 0 50202 1 0 51203 1 1 53204 1 0 53205 1 0 53206 1 0 54207 1 0 54208 1 0 54209 1 0 55210 1 1 56211 1 0 56212 1 0 57213 1 0 57214 1 0 59215 1 0 59216 1 0 59217 1 0 61218 1 0 61219 1 0 61220 1 0 62221 1 0 62222 1 0 63223 1 6 64224 1 0 66225 1 6 67226 1 1 68227 1 6 69228 1 1 70229 1 6 71230 1 0 71231 1 0 73232 1 6 74233 1 1 75234 1 6 76235 1 6 77236 1 0 77237 1 0 79238 1 0 80239 1 0 82240 1 1 83241 1 6 84242 1 1 85243 1 6 86244 1 0 86245 1 0 88246 1 0 89247 1 0 90248 1 0 92249 1 0 93250 1 0 94251 1 0 98252 1 1 99253 1 6 100254 1 1 101255 1 6 102256 1 1 103257 1 0 103258 1 0 104259 1 0 106260 1 0 107261 1 0 109262 1 1 110263 1 6 111264 1 6 112265 1 1 113266 1 6 114267 1 0 114268 1 0 114269 1 0 117270 1 6 118271 1 1 119272 1 6 120273 1 1 121274 1 0 121275 1 0 122276 1 0 124277 1 0 125278 1 0 127279 1 6 128280 1 1 129281 1 6 130282 1 1 131283 1 6 132284 1 0 132285 1 0 133286 1 0 135287 1 0 136288 1 0 137289 1 0 138290 1 0 139291 1 0 M END

Standard InCHIKey	HQJDTNQUMAVTSG-BECFAGSESA-N
Standard InCHI	InChI=1S/C95H152O44/c1-16-90(11,121)26-18-20-40(4)78(119)133-72-41(5)126-84(70(116)65(72)111)139-91(12,17-2)27-19-21-39(3)77(118)131-55-32-95(87(120)138-86-76(64(110)59(105)48(34-97)129-86)137-83-71(117)74(135-82-69(115)62(108)58(104)47(33-96)127-82)73(42(6)125-83)134-81-67(113)60(106)49(35-98)128-81)44(30-88(55,7)8)43-22-23-52-92(13)28-25-54(89(9,10)51(92)24-29-93(52,14)94(43,15)31-53(95)101)132-80-68(114)63(109)61(107)50(130-80)38-124-85-75(57(103)46(100)37-123-85)136-79-66(112)56(102)45(99)36-122-79/h16-17,20,22,39,41-42,44-76,79-86,96-117,121H,1-2,18-19,21,23-38H2,3-15H3/b40-20+/t39?,41-,42+,44+,45-,46+,47-,48-,49+,50-,51+,52-,53-,54+,55+,56+,57+,58-,59-,60+,61-,62+,63+,64+,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75-,76-,79+,80+,81+,82+,83+,84+,85+,86+,90-,91-,92+,93-,94-,95-/m1/s1
SMILES	C=C[C@](C)(CC/C=C(C)/C(=O)O[C@@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O)O[C@](C)(C=C)CCCC(C)C(=O)O[C@H]1C[C@]2([C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O[C@H]1[C@@H]([C@H]([C@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1996.97	Volume:	1908.756 ? Van der Waals volume.
Dense:	1.046	LogP:	0.454 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.294 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.05 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	36.0	Rigid Bonds:	79.0
TPSA:	682.64 ? Topological Polar Surface Area.	H-Bond Acceptor:	44.0
H-Bond Donor:	23.0	Rings:	13.0
Heavy Atoms:	44.0

MedChem Properties

QED Drug-Likeness Score:	0.01	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	8.579	Fsp³:	0.884
MCE-18:	297.832 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Accepted	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.841	Fluc inhibitor:	0.003 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.001 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.406	Promiscuous compounds:	0.369

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.255	MDCK Permeability:	-4.755
Pgp-inhibitor:	0.0	Pgp-substrate:	0.205
PAMPA:	1.0 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.972
20% Bioavailability (F20%):	1.0	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.003
Plasma Protein Binding (PPB):	53.746%	Volume Distribution (VD):	-0.269
Fu:	23.882% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.01
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.952
HLM stability:	0.001 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

-1.781

Half-life (T1/2):

5.253

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.672	Drug-induced Liver Injury (DILI):	0.961
AMES Toxicity:	0.997	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.0	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.6	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	0.158	RPMI-8226 Immunitoxicity:	0.721
A549 Cytotoxicity:	0.996	Hek293 Cytotoxicity:	0.681
BCF:	0.18 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	3.695 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.136 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.674 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO284	Albizia procera	Species	Fabaceae	Eukaryota	Bark	n.a.	n.a.	PMID[30520635]
NPO284	Albizia procera	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO284	Albizia procera	Species	Fabaceae	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	Organism Name	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
IC50	5
Ratio	2
Activity	4
Ratio IC50	1

Activity Type	# Activity
Cell line	11
Others	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT3851	Cell line	AZ-521 cell line	n.a.	IC50	=	1200.0	nM	PMID[30520635]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	900.0	nM	PMID[30520635]
NPT169	Cell line	B16-F10	Mus musculus	Ratio	=	0.77	n.a.	PMID[30520635]
NPT169	Cell line	B16-F10	Mus musculus	Ratio	=	0.81	n.a.	PMID[30520635]
NPT169	Cell line	B16-F10	Mus musculus	Activity	=	104.2	%	PMID[30520635]
NPT169	Cell line	B16-F10	Mus musculus	Activity	=	106.8	%	PMID[30520635]
NPT169	Cell line	B16-F10	Mus musculus	Activity	=	80.0	%	PMID[30520635]
NPT169	Cell line	B16-F10	Mus musculus	Activity	=	86.2	%	PMID[30520635]
NPT134	Cell line	SK-BR-3	Homo sapiens	IC50	=	800.0	nM	PMID[30520635]
NPT81	Cell line	A549	Homo sapiens	IC50	=	1000.0	nM	PMID[30520635]
NPT1374	Cell line	WI-38	Homo sapiens	IC50	=	8300.0	nM	PMID[30520635]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	8.2	n.a.	PMID[30520635]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

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 toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC488204 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	25693
0.1-0.2	21353
0.2-0.3	1929
0.3-0.4	594
0.4-0.5	217
0.5-0.6	34
0.6-0.7	12
0.7-0.8	0
0.8-0.85	2
0.85-0.9	2
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9524	High Similarity	NPC488201
0.8571	High Similarity	NPC488200
0.8506	High Similarity	NPC488203
0.8101	Intermediate Similarity	NPC488202
0.8092	Intermediate Similarity	NPC311178
0.7848	Intermediate Similarity	NPC322904
0.7829	Intermediate Similarity	NPC43589
0.7799	Intermediate Similarity	NPC324933
0.7756	Intermediate Similarity	NPC475444
0.7756	Intermediate Similarity	NPC473679
0.7692	Intermediate Similarity	NPC222951
0.7605	Intermediate Similarity	NPC187497
0.7566	Intermediate Similarity	NPC484830
0.7436	Intermediate Similarity	NPC300655
0.7423	Intermediate Similarity	NPC319719
0.7419	Intermediate Similarity	NPC329878
0.7372	Intermediate Similarity	NPC233223
0.7372	Intermediate Similarity	NPC183816
0.7365	Intermediate Similarity	NPC174336
0.7308	Intermediate Similarity	NPC484829
0.7273	Intermediate Similarity	NPC265699
0.7179	Intermediate Similarity	NPC329893
0.7143	Intermediate Similarity	NPC475177
0.7	Intermediate Similarity	NPC196874
0.6981	Remote Similarity	NPC45606
0.6975	Remote Similarity	NPC478559
0.6975	Remote Similarity	NPC478560
0.6687	Remote Similarity	NPC484831
0.6627	Remote Similarity	NPC100612
0.6626	Remote Similarity	NPC220838
0.6607	Remote Similarity	NPC113620
0.6374	Remote Similarity	NPC472270
0.6374	Remote Similarity	NPC112492
0.6201	Remote Similarity	NPC488513
0.619	Remote Similarity	NPC13989
0.6105	Remote Similarity	NPC23020
0.5988	Remote Similarity	NPC297950
0.5951	Remote Similarity	NPC33012
0.5931	Remote Similarity	NPC232237
0.589	Remote Similarity	NPC8524
0.586	Remote Similarity	NPC286457
0.5843	Remote Similarity	NPC488620
0.5765	Remote Similarity	NPC472268
0.5762	Remote Similarity	NPC104137
0.5762	Remote Similarity	NPC26626
0.5714	Remote Similarity	NPC489208
0.5706	Remote Similarity	NPC472269
0.5679	Remote Similarity	NPC70809
0.5671	Remote Similarity	NPC102505
0.5671	Remote Similarity	NPC488514
0.5636	Remote Similarity	NPC489209
0.5633	Remote Similarity	NPC85154
0.5618	Remote Similarity	NPC482013
0.5613	Remote Similarity	NPC123522
0.557	Remote Similarity	NPC105800
0.5563	Remote Similarity	NPC13998
0.5556	Remote Similarity	NPC207738
0.5466	Remote Similarity	NPC473452
0.5432	Remote Similarity	NPC470876
0.5419	Remote Similarity	NPC488618
0.5389	Remote Similarity	NPC488619
0.5333	Remote Similarity	NPC309223
0.5269	Remote Similarity	NPC220160
0.5229	Remote Similarity	NPC488517
0.5197	Remote Similarity	NPC488526
0.5127	Remote Similarity	NPC210729
0.5127	Remote Similarity	NPC82931
0.5089	Remote Similarity	NPC224381
0.5079	Remote Similarity	NPC475599
0.5027	Remote Similarity	NPC485563

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC488204 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7991
0.1-0.2	1135
0.2-0.3	24
0.3-0.4	0
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by 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