Molecular Weight:   | 330.07 |
Volume:   | 317.359 |
LogP:   | 3.044 |
LogD:   | 2.408 |
LogS:   | -3.721 |
# Rotatable Bonds:   | 3 |
TPSA:   | 109.36 |
# H-Bond Aceptor:   | 7 |
# H-Bond Donor:   | 3 |
# Rings:   | 3 |
# Heavy Atoms:   | 7 |
QED Drug-Likeness Score:   | 0.677 |
Synthetic Accessibility Score:   | 2.459 |
Fsp3:   | 0.118 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Accepted |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 1 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.96 |
MDCK Permeability:   | 1.2299234185775276e-05 |
Pgp-inhibitor:   | 0.42 |
Pgp-substrate:   | 0.383 |
Human Intestinal Absorption (HIA):   | 0.064 |
20% Bioavailability (F20%):   | 0.015 |
30% Bioavailability (F30%):   | 0.859 |
Blood-Brain-Barrier Penetration (BBB):   | 0.003 |
Plasma Protein Binding (PPB):   | 93.4485092163086% |
Volume Distribution (VD):   | 0.628 |
Pgp-substrate:   | 13.431674003601074% |
CYP1A2-inhibitor:   | 0.95 |
CYP1A2-substrate:   | 0.952 |
CYP2C19-inhibitor:   | 0.24 |
CYP2C19-substrate:   | 0.065 |
CYP2C9-inhibitor:   | 0.726 |
CYP2C9-substrate:   | 0.838 |
CYP2D6-inhibitor:   | 0.477 |
CYP2D6-substrate:   | 0.769 |
CYP3A4-inhibitor:   | 0.45 |
CYP3A4-substrate:   | 0.186 |
Clearance (CL):   | 4.742 |
Half-life (T1/2):   | 0.834 |
hERG Blockers:   | 0.09 |
Human Hepatotoxicity (H-HT):   | 0.062 |
Drug-inuced Liver Injury (DILI):   | 0.898 |
AMES Toxicity:   | 0.471 |
Rat Oral Acute Toxicity:   | 0.046 |
Maximum Recommended Daily Dose:   | 0.342 |
Skin Sensitization:   | 0.871 |
Carcinogencity:   | 0.065 |
Eye Corrosion:   | 0.004 |
Eye Irritation:   | 0.913 |
Respiratory Toxicity:   | 0.342 |
Natural Product ID:   | NPC83508 |
Common Name*:   | Jaceosidine |
IUPAC Name:   | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one |
Synonyms:   | Jaceosidin; Jaceosidine |
Standard InCHIKey:   | GLAAQZFBFGEBPS-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3 |
SMILES:   | COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)OC)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL487601 |
PubChem CID:   |
5379096 |
Chemical Classification**:   |
|
*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.
Organism ID | Organism Name | Taxonomy Level | Family | SuperKingdom | Isolation Part | Collection Location | Collection Time | Reference |
---|---|---|---|---|---|---|---|---|
NPO24105 | Artemisia iwayomogi | Species | Asteraceae | Eukaryota | n.a. | aerial part | n.a. | DOI[10.1002/hlca.201300170.] |
NPO17867 | Plummera ambigens | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | DOI[10.1016/0305-1978(78)90048-0] |
NPO28276 | Artemisia argyi | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/j.jep.2005.01.054] |
NPO1846 | Helichrysum viscosum | Species | Asteraceae | Eukaryota | n.a. | aerial part | n.a. | DOI[10.1016/S0031-9422(00)82953-2] |
NPO19965 | Helenium alternifolium | Species | Asteraceae | Eukaryota | n.a. | aerial part | n.a. | DOI[10.1021/jo01271a036] |
NPO9625 | Salvia tomentosa | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1021/np50003a002] |
NPO5354 | Santolina chamaecyparissus | Species | Asteraceae | Eukaryota | n.a. | aerial part | n.a. | DOI[10.1055/s-2008-1074873] |
NPO16484 | Muraltia heisteria | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11858755] |
NPO24105 | Artemisia iwayomogi | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12735688] |
NPO851 | Eupatorium lindleyanum | Species | Asteraceae | Eukaryota | Whole plant | Songyang County, Zhejiang Province, China | n.a. |
PMID[15387644] |
NPO17691 | Santalum album | Species | Santalaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15974602] |
NPO20171 | Artemisia copa | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16450301] |
NPO29962 | Artemisia asiatica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17404061] |
NPO25094 | Artemisia princeps | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17996677] |
NPO22874 | Bombyx mori | Species | Bombycidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18071251] |
NPO22874 | Bombyx mori | Species | Bombycidae | Eukaryota | n.a. | faeces | n.a. |
PMID[18323202] |
NPO19755 | Artemisia anomala | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20000780] |
NPO25456 | Cortinarius infractus | Species | Cortinariaceae | Eukaryota | Toadstool | n.a. | n.a. |
PMID[20176490] |
NPO25579 | Alstonia pneumatophora | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20576577] |
NPO17462 | Pouteria sapota | Species | Sapotaceae | Eukaryota | n.a. | ripe fruit | n.a. |
PMID[21214217] |
NPO2286 | Fischerella muscicola | Species | Hapalosiphonaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[22863526] |
NPO24105 | Artemisia iwayomogi | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23510022] |
NPO17620 | Rhodopirellula baltica | Species | Planctomycetaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[23826385] |
NPO10051 | Phyla nodiflora | Species | Verbenaceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[25140335] |
NPO17462 | Pouteria sapota | Species | Sapotaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26057604] |
NPO18671 | Saussurea involucrata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26214875] |
NPO28276 | Artemisia argyi | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31181920] |
NPO28276 | Artemisia argyi | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31418264] |
NPO22657 | Centaurea sp. | Species | n.a. | n.a. | n.a. | n.a. | n.a. |
PMID[6512542] |
NPO20640 | Aloysia triphylla | Species | Verbenaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO17462 | Pouteria sapota | Species | Sapotaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO25094 | Artemisia princeps | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO851 | Eupatorium lindleyanum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28276 | Artemisia argyi | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19755 | Artemisia anomala | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22874 | Bombyx mori | Species | Bombycidae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9625 | Salvia tomentosa | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18671 | Saussurea involucrata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17691 | Santalum album | Species | Santalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17691 | Santalum album | Species | Santalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25094 | Artemisia princeps | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8964 | Herba lagotidis | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22657 | Centaurea sp. | Species | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15771 | Polygonatum prattii | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18671 | Saussurea involucrata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21346 | Eriocaulon buergerianum | Species | Eriocaulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO851 | Eupatorium lindleyanum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19755 | Artemisia anomala | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10051 | Phyla nodiflora | Species | Verbenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28276 | Artemisia argyi | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9625 | Salvia tomentosa | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14039 | Leucaena leucocephala | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22874 | Bombyx mori | Species | Bombycidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28276 | Artemisia argyi | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19755 | Artemisia anomala | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17691 | Santalum album | Species | Santalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21346 | Eriocaulon buergerianum | Species | Eriocaulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO22874 | Bombyx mori | Species | Bombycidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO851 | Eupatorium lindleyanum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO9625 | Salvia tomentosa | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28276 | Artemisia argyi | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO21346 | Eriocaulon buergerianum | Species | Eriocaulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO17691 | Santalum album | Species | Santalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO851 | Eupatorium lindleyanum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO10492 | Artemisia montana | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1278 | Eriocaulon sieboldianum | Species | Eriocaulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO25094 | Artemisia princeps | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO18671 | Saussurea involucrata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO24105 | Artemisia iwayomogi | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28276 | Artemisia argyi | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19755 | Artemisia anomala | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9625 | Salvia tomentosa | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16065 | Micromeria japonica | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17462 | Pouteria sapota | Species | Sapotaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16484 | Muraltia heisteria | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8634 | Podocarpus mannii | Species | Podocarpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20171 | Artemisia copa | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25066 | Werneria stuebelii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24861 | Usnea aciculifera | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25456 | Cortinarius infractus | Species | Cortinariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23338 | Cribrochalina dura | Species | Niphatidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25270 | Trichoderma roseum | Species | Hypocreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24959 | Chaenomeles cathayensis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17691 | Santalum album | Species | Santalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22874 | Bombyx mori | Species | Bombycidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18671 | Saussurea involucrata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19268 | Climacostomum virens | Species | Climacostomidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10051 | Phyla nodiflora | Species | Verbenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25551 | Monodora grandiflora | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16352 | Peperomia villipetiola | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO851 | Eupatorium lindleyanum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9405 | Siphocampylus foliosus | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24451 | Gaylussacia frondosa | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25094 | Artemisia princeps | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15031 | Senecio microglossus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17620 | Rhodopirellula baltica | Species | Planctomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21346 | Eriocaulon buergerianum | Species | Eriocaulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19965 | Helenium alternifolium | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25579 | Alstonia pneumatophora | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15771 | Polygonatum prattii | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24761 | Enicostema littorale | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20640 | Aloysia triphylla | Species | Verbenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10492 | Artemisia montana | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25688 | Mikania congesta | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17867 | Plummera ambigens | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5354 | Santolina chamaecyparissus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24904 | Mangifera gabonensis | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2286 | Fischerella muscicola | Species | Hapalosiphonaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14039 | Leucaena leucocephala | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO669 | Crepis pygmaea | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24105 | Artemisia iwayomogi | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17155 | Selaginella apoda | Species | Selaginellaceae | 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].
Organism ID | NP ID | Organism Material Preparation | Organism Part | NP Quantity (Standard) | NP Quantity (Minimum) | NP Quantity (Maximum) | Quantity Unit | Reference |
---|---|---|---|---|---|---|---|---|
NPO20640 | NPC83508 | Dried Or Powder | n.a. | 34.48142876 | n.a. | n.a. | mg/100g | Database [PHENOL EXPLORER] |
NPO42032 | NPC83508 | n.a. | n.a. | 34.48143 | n.a. | n.a. | mg/100g of FW | Database [Phenol-Explorer] |
☑ 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].
Target ID | Target Type | Target Name | Target Organism | Activity Type | Activity Relation | Value | Unit | Reference |
---|---|---|---|---|---|---|---|---|
NPT270 | Individual Protein | Nitric oxide synthase, inducible | Mus musculus | Inhibition | = | 8.2 | % | PMID[542004] |
NPT3971 | Individual Protein | Taste receptor type 2 member 31 | Homo sapiens | IC50 | = | 11300.0 | nM | PMID[542005] |
NPT1588 | Individual Protein | Estradiol 17-beta-dehydrogenase 2 | Homo sapiens | IC50 | = | 9300.0 | nM | PMID[542007] |
NPT2257 | Cell Line | MCF-10A | Homo sapiens | Activity | = | 48.72 | % | PMID[542008] |
NPT1970 | Cell Line | THP-1 | Homo sapiens | IC50 | = | 70540.0 | nM | PMID[542008] |
NPT2246 | Cell Line | T-cells | IC50 | = | 5800.0 | nM | PMID[542009] | |
NPT19 | Organism | Escherichia coli | Escherichia coli | MIC | = | 125.0 | ug.mL-1 | PMID[542002] |
NPT19 | Organism | Escherichia coli | Escherichia coli | MBC | = | 250.0 | ug ml-1 | PMID[542002] |
NPT2 | Others | Unspecified | IC50 | = | 19000.0 | nM | PMID[542003] |
☑ 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.
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 NPC83508 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).
Similarity Score | Similarity Level | Natural Product ID |
---|---|---|
1.0 | High Similarity | NPC71334 |
1.0 | High Similarity | NPC120163 |
1.0 | High Similarity | NPC222830 |
1.0 | High Similarity | NPC188203 |
1.0 | High Similarity | NPC57030 |
1.0 | High Similarity | NPC256283 |
1.0 | High Similarity | NPC100887 |
1.0 | High Similarity | NPC156222 |
1.0 | High Similarity | NPC275722 |
1.0 | High Similarity | NPC275836 |
1.0 | High Similarity | NPC241498 |
1.0 | High Similarity | NPC187498 |
1.0 | High Similarity | NPC212678 |
1.0 | High Similarity | NPC162313 |
1.0 | High Similarity | NPC239128 |
1.0 | High Similarity | NPC293183 |
1.0 | High Similarity | NPC131624 |
1.0 | High Similarity | NPC25270 |
1.0 | High Similarity | NPC198826 |
1.0 | High Similarity | NPC301323 |
0.9932 | High Similarity | NPC255350 |
0.9932 | High Similarity | NPC176775 |
0.9932 | High Similarity | NPC274327 |
0.9932 | High Similarity | NPC231018 |
0.9932 | High Similarity | NPC183878 |
0.9932 | High Similarity | NPC69394 |
0.9932 | High Similarity | NPC160951 |
0.9932 | High Similarity | NPC47781 |
0.9932 | High Similarity | NPC145379 |
0.9932 | High Similarity | NPC22519 |
0.9864 | High Similarity | NPC146165 |
0.9864 | High Similarity | NPC227325 |
0.9864 | High Similarity | NPC163780 |
0.9864 | High Similarity | NPC201136 |
0.9864 | High Similarity | NPC167815 |
0.9864 | High Similarity | NPC128863 |
0.9864 | High Similarity | NPC44079 |
0.9864 | High Similarity | NPC256612 |
0.9864 | High Similarity | NPC213622 |
0.9864 | High Similarity | NPC2476 |
0.9864 | High Similarity | NPC280339 |
0.9864 | High Similarity | NPC201451 |
0.9864 | High Similarity | NPC4455 |
0.9864 | High Similarity | NPC26227 |
0.9864 | High Similarity | NPC138360 |
0.9864 | High Similarity | NPC92659 |
0.9864 | High Similarity | NPC50715 |
0.9864 | High Similarity | NPC20830 |
0.9864 | High Similarity | NPC183597 |
0.9864 | High Similarity | NPC196439 |
0.9863 | High Similarity | NPC142540 |
0.9862 | High Similarity | NPC306821 |
0.9862 | High Similarity | NPC184136 |
0.9797 | High Similarity | NPC266960 |
0.9797 | High Similarity | NPC43243 |
0.9797 | High Similarity | NPC98661 |
0.9797 | High Similarity | NPC247017 |
0.9797 | High Similarity | NPC245546 |
0.9797 | High Similarity | NPC49824 |
0.9796 | High Similarity | NPC250822 |
0.9796 | High Similarity | NPC75279 |
0.9796 | High Similarity | NPC276409 |
0.9795 | High Similarity | NPC226973 |
0.9795 | High Similarity | NPC208043 |
0.9793 | High Similarity | NPC287101 |
0.9793 | High Similarity | NPC296197 |
0.9793 | High Similarity | NPC17286 |
0.9793 | High Similarity | NPC183950 |
0.9793 | High Similarity | NPC223579 |
0.9793 | High Similarity | NPC52005 |
0.9793 | High Similarity | NPC137062 |
0.9793 | High Similarity | NPC216318 |
0.9793 | High Similarity | NPC259713 |
0.9732 | High Similarity | NPC305663 |
0.9732 | High Similarity | NPC287979 |
0.9732 | High Similarity | NPC470402 |
0.9732 | High Similarity | NPC75215 |
0.9732 | High Similarity | NPC203891 |
0.9732 | High Similarity | NPC227192 |
0.9732 | High Similarity | NPC176665 |
0.9732 | High Similarity | NPC224137 |
0.9732 | High Similarity | NPC163524 |
0.9732 | High Similarity | NPC101830 |
0.9732 | High Similarity | NPC93376 |
0.9732 | High Similarity | NPC189179 |
0.9732 | High Similarity | NPC110070 |
0.973 | High Similarity | NPC208197 |
0.973 | High Similarity | NPC2928 |
0.9728 | High Similarity | NPC39732 |
0.9728 | High Similarity | NPC180234 |
0.9728 | High Similarity | NPC120537 |
0.9728 | High Similarity | NPC301123 |
0.9728 | High Similarity | NPC199100 |
0.9728 | High Similarity | NPC60972 |
0.9726 | High Similarity | NPC45873 |
0.9724 | High Similarity | NPC120464 |
0.9667 | High Similarity | NPC143828 |
0.9667 | High Similarity | NPC300943 |
0.9667 | High Similarity | NPC4481 |
0.9667 | High Similarity | NPC152166 |
0.9667 | High Similarity | NPC204854 |
0.9667 | High Similarity | NPC22472 |
0.9667 | High Similarity | NPC191459 |
0.9667 | High Similarity | NPC19687 |
0.9667 | High Similarity | NPC7846 |
0.9667 | High Similarity | NPC288669 |
0.9667 | High Similarity | NPC105242 |
0.9667 | High Similarity | NPC176300 |
0.9667 | High Similarity | NPC253634 |
0.9667 | High Similarity | NPC25495 |
0.9667 | High Similarity | NPC18772 |
0.9667 | High Similarity | NPC115798 |
0.9667 | High Similarity | NPC9609 |
0.9667 | High Similarity | NPC18607 |
0.9667 | High Similarity | NPC261004 |
0.9667 | High Similarity | NPC130894 |
0.9664 | High Similarity | NPC472916 |
0.9664 | High Similarity | NPC255106 |
0.9664 | High Similarity | NPC474520 |
0.9664 | High Similarity | NPC235165 |
0.9664 | High Similarity | NPC292107 |
0.9662 | High Similarity | NPC206238 |
0.9662 | High Similarity | NPC271779 |
0.9662 | High Similarity | NPC88645 |
0.9662 | High Similarity | NPC292214 |
0.9662 | High Similarity | NPC86485 |
0.9662 | High Similarity | NPC167091 |
0.966 | High Similarity | NPC200740 |
0.966 | High Similarity | NPC54394 |
0.966 | High Similarity | NPC225731 |
0.966 | High Similarity | NPC117579 |
0.966 | High Similarity | NPC252933 |
0.966 | High Similarity | NPC125062 |
0.966 | High Similarity | NPC308451 |
0.9658 | High Similarity | NPC328119 |
0.9658 | High Similarity | NPC48479 |
0.9658 | High Similarity | NPC177298 |
0.9655 | High Similarity | NPC61871 |
0.9655 | High Similarity | NPC108406 |
0.9655 | High Similarity | NPC239312 |
0.9655 | High Similarity | NPC130230 |
0.9655 | High Similarity | NPC275772 |
0.9655 | High Similarity | NPC30647 |
0.9655 | High Similarity | NPC55557 |
0.9655 | High Similarity | NPC12200 |
0.9603 | High Similarity | NPC476980 |
0.96 | High Similarity | NPC472911 |
0.96 | High Similarity | NPC78302 |
0.96 | High Similarity | NPC48208 |
0.96 | High Similarity | NPC245758 |
0.96 | High Similarity | NPC156057 |
0.96 | High Similarity | NPC210084 |
0.96 | High Similarity | NPC7973 |
0.96 | High Similarity | NPC78225 |
0.96 | High Similarity | NPC472914 |
0.96 | High Similarity | NPC29841 |
0.96 | High Similarity | NPC99597 |
0.96 | High Similarity | NPC475267 |
0.96 | High Similarity | NPC472910 |
0.96 | High Similarity | NPC235215 |
0.96 | High Similarity | NPC162869 |
0.96 | High Similarity | NPC472913 |
0.96 | High Similarity | NPC472438 |
0.96 | High Similarity | NPC474208 |
0.96 | High Similarity | NPC474836 |
0.96 | High Similarity | NPC222814 |
0.96 | High Similarity | NPC96167 |
0.9597 | High Similarity | NPC32557 |
0.9597 | High Similarity | NPC189960 |
0.9597 | High Similarity | NPC214138 |
0.9595 | High Similarity | NPC209487 |
0.9595 | High Similarity | NPC269451 |
0.9595 | High Similarity | NPC245382 |
0.9595 | High Similarity | NPC55205 |
0.9595 | High Similarity | NPC39007 |
0.9595 | High Similarity | NPC27208 |
0.9595 | High Similarity | NPC131266 |
0.9595 | High Similarity | NPC100971 |
0.9595 | High Similarity | NPC35763 |
0.9595 | High Similarity | NPC216769 |
0.9595 | High Similarity | NPC181209 |
0.9595 | High Similarity | NPC121522 |
0.9595 | High Similarity | NPC82325 |
0.9595 | High Similarity | NPC161277 |
0.9595 | High Similarity | NPC100263 |
0.9595 | High Similarity | NPC101996 |
0.9595 | High Similarity | NPC291802 |
0.9595 | High Similarity | NPC279989 |
0.9592 | High Similarity | NPC61620 |
0.9592 | High Similarity | NPC62042 |
0.9589 | High Similarity | NPC195202 |
0.9589 | High Similarity | NPC118726 |
0.9589 | High Similarity | NPC12367 |
0.9539 | High Similarity | NPC258331 |
0.9536 | High Similarity | NPC193842 |
0.9533 | High Similarity | NPC191146 |
0.9533 | High Similarity | NPC100916 |
0.9533 | High Similarity | NPC55619 |
0.9533 | High Similarity | NPC200388 |
0.9533 | High Similarity | NPC268161 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC83508 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
Similarity Score | Similarity Level | Drug ID | Developmental Stage |
---|---|---|---|
0.9932 | High Similarity | NPD2801 | Approved |
0.9463 | High Similarity | NPD1934 | Approved |
0.9448 | High Similarity | NPD1511 | Approved |
0.932 | High Similarity | NPD1512 | Approved |
0.915 | High Similarity | NPD3882 | Suspended |
0.9145 | High Similarity | NPD2393 | Clinical (unspecified phase) |
0.8961 | High Similarity | NPD3817 | Phase 2 |
0.8875 | High Similarity | NPD3818 | Discontinued |
0.8868 | High Similarity | NPD6168 | Clinical (unspecified phase) |
0.8868 | High Similarity | NPD6167 | Clinical (unspecified phase) |
0.8868 | High Similarity | NPD6166 | Phase 2 |
0.8834 | High Similarity | NPD4338 | Clinical (unspecified phase) |
0.882 | High Similarity | NPD7054 | Approved |
0.8765 | High Similarity | NPD7472 | Approved |
0.8742 | High Similarity | NPD4378 | Clinical (unspecified phase) |
0.865 | High Similarity | NPD7074 | Phase 3 |
0.8616 | High Similarity | NPD5494 | Approved |
0.8598 | High Similarity | NPD6797 | Phase 2 |
0.8545 | High Similarity | NPD7251 | Discontinued |
0.8544 | High Similarity | NPD4868 | Clinical (unspecified phase) |
0.8523 | High Similarity | NPD1552 | Clinical (unspecified phase) |
0.8523 | High Similarity | NPD1550 | Clinical (unspecified phase) |
0.8514 | High Similarity | NPD1510 | Phase 2 |
0.8494 | Intermediate Similarity | NPD7808 | Phase 3 |
0.8467 | Intermediate Similarity | NPD1549 | Phase 2 |
0.8462 | Intermediate Similarity | NPD4380 | Phase 2 |
0.8395 | Intermediate Similarity | NPD6232 | Discontinued |
0.8375 | Intermediate Similarity | NPD4381 | Clinical (unspecified phase) |
0.8367 | Intermediate Similarity | NPD943 | Approved |
0.8367 | Intermediate Similarity | NPD1240 | Approved |
0.8365 | Intermediate Similarity | NPD5402 | Approved |
0.8354 | Intermediate Similarity | NPD7473 | Discontinued |
0.8333 | Intermediate Similarity | NPD1247 | Approved |
0.8333 | Intermediate Similarity | NPD2796 | Approved |
0.8312 | Intermediate Similarity | NPD6799 | Approved |
0.8302 | Intermediate Similarity | NPD1465 | Phase 2 |
0.8261 | Intermediate Similarity | NPD7075 | Discontinued |
0.8258 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.8255 | Intermediate Similarity | NPD1607 | Approved |
0.8224 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.8187 | Intermediate Similarity | NPD7096 | Clinical (unspecified phase) |
0.8144 | Intermediate Similarity | NPD5844 | Phase 1 |
0.8125 | Intermediate Similarity | NPD6801 | Discontinued |
0.8095 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.8075 | Intermediate Similarity | NPD7819 | Suspended |
0.8067 | Intermediate Similarity | NPD230 | Phase 1 |
0.8067 | Intermediate Similarity | NPD447 | Suspended |
0.8047 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.8036 | Intermediate Similarity | NPD7804 | Clinical (unspecified phase) |
0.8027 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.8025 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.8012 | Intermediate Similarity | NPD3926 | Phase 2 |
0.8 | Intermediate Similarity | NPD6599 | Discontinued |
0.8 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.8 | Intermediate Similarity | NPD3750 | Approved |
0.8 | Intermediate Similarity | NPD1613 | Approved |
0.7988 | Intermediate Similarity | NPD919 | Approved |
0.7974 | Intermediate Similarity | NPD2935 | Discontinued |
0.795 | Intermediate Similarity | NPD7411 | Suspended |
0.7935 | Intermediate Similarity | NPD2800 | Approved |
0.7925 | Intermediate Similarity | NPD5403 | Approved |
0.7911 | Intermediate Similarity | NPD5401 | Approved |
0.7908 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.7892 | Intermediate Similarity | NPD6959 | Discontinued |
0.7857 | Intermediate Similarity | NPD1551 | Phase 2 |
0.7818 | Intermediate Similarity | NPD3749 | Approved |
0.7812 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.78 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7791 | Intermediate Similarity | NPD6559 | Discontinued |
0.7785 | Intermediate Similarity | NPD9494 | Approved |
0.7771 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.7764 | Intermediate Similarity | NPD1653 | Approved |
0.7748 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7712 | Intermediate Similarity | NPD1933 | Approved |
0.7702 | Intermediate Similarity | NPD920 | Approved |
0.7692 | Intermediate Similarity | NPD2344 | Approved |
0.7688 | Intermediate Similarity | NPD2534 | Approved |
0.7688 | Intermediate Similarity | NPD2532 | Approved |
0.7688 | Intermediate Similarity | NPD2533 | Approved |
0.7684 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.7677 | Intermediate Similarity | NPD3748 | Approved |
0.7661 | Intermediate Similarity | NPD3751 | Discontinued |
0.7651 | Intermediate Similarity | NPD7768 | Phase 2 |
0.7647 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.7635 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.7632 | Intermediate Similarity | NPD2313 | Discontinued |
0.7625 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.761 | Intermediate Similarity | NPD6190 | Approved |
0.7607 | Intermediate Similarity | NPD3226 | Approved |
0.7595 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.7595 | Intermediate Similarity | NPD1243 | Approved |
0.7578 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.7574 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7564 | Intermediate Similarity | NPD1509 | Clinical (unspecified phase) |
0.756 | Intermediate Similarity | NPD6234 | Discontinued |
0.7547 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7533 | Intermediate Similarity | NPD1203 | Approved |
0.7529 | Intermediate Similarity | NPD3787 | Discontinued |
0.7516 | Intermediate Similarity | NPD6099 | Approved |
0.7516 | Intermediate Similarity | NPD6100 | Approved |
0.75 | Intermediate Similarity | NPD2309 | Approved |
0.75 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.7485 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7468 | Intermediate Similarity | NPD2346 | Discontinued |
0.7466 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7453 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.7452 | Intermediate Similarity | NPD2799 | Discontinued |
0.745 | Intermediate Similarity | NPD9269 | Phase 2 |
0.7443 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.7436 | Intermediate Similarity | NPD6651 | Approved |
0.7429 | Intermediate Similarity | NPD5953 | Discontinued |
0.7416 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7414 | Intermediate Similarity | NPD7286 | Phase 2 |
0.7403 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.7386 | Intermediate Similarity | NPD7685 | Pre-registration |
0.7383 | Intermediate Similarity | NPD422 | Phase 1 |
0.7372 | Intermediate Similarity | NPD1899 | Clinical (unspecified phase) |
0.7365 | Intermediate Similarity | NPD6844 | Discontinued |
0.7365 | Intermediate Similarity | NPD37 | Approved |
0.7337 | Intermediate Similarity | NPD4965 | Approved |
0.7337 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7337 | Intermediate Similarity | NPD4966 | Approved |
0.7333 | Intermediate Similarity | NPD9717 | Approved |
0.7301 | Intermediate Similarity | NPD7390 | Discontinued |
0.729 | Intermediate Similarity | NPD3268 | Approved |
0.7283 | Intermediate Similarity | NPD5242 | Approved |
0.7273 | Intermediate Similarity | NPD6832 | Phase 2 |
0.7273 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7267 | Intermediate Similarity | NPD1610 | Phase 2 |
0.7267 | Intermediate Similarity | NPD1547 | Clinical (unspecified phase) |
0.7257 | Intermediate Similarity | NPD7228 | Approved |
0.7255 | Intermediate Similarity | NPD2798 | Approved |
0.7244 | Intermediate Similarity | NPD6233 | Phase 2 |
0.7237 | Intermediate Similarity | NPD3225 | Approved |
0.7233 | Intermediate Similarity | NPD7033 | Discontinued |
0.7233 | Intermediate Similarity | NPD4308 | Phase 3 |
0.7222 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7219 | Intermediate Similarity | NPD1608 | Approved |
0.7208 | Intermediate Similarity | NPD3018 | Phase 2 |
0.7202 | Intermediate Similarity | NPD6385 | Approved |
0.7202 | Intermediate Similarity | NPD6386 | Approved |
0.7195 | Intermediate Similarity | NPD4357 | Discontinued |
0.719 | Intermediate Similarity | NPD2797 | Approved |
0.7182 | Intermediate Similarity | NPD8434 | Phase 2 |
0.7181 | Intermediate Similarity | NPD9268 | Approved |
0.7179 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7179 | Intermediate Similarity | NPD411 | Approved |
0.7176 | Intermediate Similarity | NPD5353 | Approved |
0.7162 | Intermediate Similarity | NPD5536 | Phase 2 |
0.716 | Intermediate Similarity | NPD2654 | Approved |
0.7152 | Intermediate Similarity | NPD7422 | Clinical (unspecified phase) |
0.7151 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.7143 | Intermediate Similarity | NPD2403 | Approved |
0.7135 | Intermediate Similarity | NPD4363 | Phase 3 |
0.7135 | Intermediate Similarity | NPD4360 | Phase 2 |
0.7128 | Intermediate Similarity | NPD6778 | Approved |
0.7128 | Intermediate Similarity | NPD6780 | Approved |
0.7128 | Intermediate Similarity | NPD6776 | Approved |
0.7128 | Intermediate Similarity | NPD6782 | Approved |
0.7128 | Intermediate Similarity | NPD6781 | Approved |
0.7128 | Intermediate Similarity | NPD6777 | Approved |
0.7128 | Intermediate Similarity | NPD6779 | Approved |
0.7126 | Intermediate Similarity | NPD5710 | Approved |
0.7126 | Intermediate Similarity | NPD5711 | Approved |
0.7111 | Intermediate Similarity | NPD8313 | Approved |
0.7111 | Intermediate Similarity | NPD8312 | Approved |
0.7108 | Intermediate Similarity | NPD1940 | Clinical (unspecified phase) |
0.7105 | Intermediate Similarity | NPD1481 | Phase 2 |
0.7103 | Intermediate Similarity | NPD228 | Approved |
0.7097 | Intermediate Similarity | NPD2861 | Phase 2 |
0.7078 | Intermediate Similarity | NPD3266 | Approved |
0.7078 | Intermediate Similarity | NPD1470 | Approved |
0.7078 | Intermediate Similarity | NPD3267 | Approved |
0.7076 | Intermediate Similarity | NPD4288 | Approved |
0.707 | Intermediate Similarity | NPD6798 | Discontinued |
0.7059 | Intermediate Similarity | NPD2982 | Phase 2 |
0.7059 | Intermediate Similarity | NPD2983 | Phase 2 |
0.7056 | Intermediate Similarity | NPD7549 | Discontinued |
0.7055 | Intermediate Similarity | NPD1652 | Phase 2 |
0.7048 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7039 | Intermediate Similarity | NPD1535 | Discovery |
0.7039 | Intermediate Similarity | NPD1201 | Approved |
0.7035 | Intermediate Similarity | NPD2899 | Discontinued |
0.7029 | Intermediate Similarity | NPD7229 | Phase 3 |
0.702 | Intermediate Similarity | NPD17 | Approved |
0.7016 | Intermediate Similarity | NPD7435 | Discontinued |
0.7006 | Intermediate Similarity | NPD4625 | Phase 3 |
0.7005 | Intermediate Similarity | NPD4362 | Clinical (unspecified phase) |
0.7005 | Intermediate Similarity | NPD4361 | Phase 2 |
0.7 | Intermediate Similarity | NPD7615 | Clinical (unspecified phase) |
0.7 | Intermediate Similarity | NPD9545 | Approved |
0.6995 | Remote Similarity | NPD7584 | Approved |
0.6995 | Remote Similarity | NPD8150 | Discontinued |
0.6993 | Remote Similarity | NPD2981 | Phase 2 |
0.6981 | Remote Similarity | NPD1558 | Phase 1 |
0.6981 | Remote Similarity | NPD4307 | Phase 2 |
0.698 | Remote Similarity | NPD9493 | Approved |
0.6977 | Remote Similarity | NPD2296 | Approved |
0.697 | Remote Similarity | NPD2354 | Approved |
0.6962 | Remote Similarity | NPD1296 | Phase 2 |
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.