Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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Similar NPs/Drugs  

  Natural Product: NPC71009

*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

☑ 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

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 39810.7 nM PMID[469423]
NPT2 Others Unspecified Potency n.a. 49986.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 56234.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 27306 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 792.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 24832.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 62376 nM PubChem BioAssay data set
NPT35 Others n.a. LogP = 3.52 n.a. PMID[469424]

☑ 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 NPC71009 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
0.9667 High Similarity NPC291066
0.9492 High Similarity NPC310758
0.9492 High Similarity NPC238023
0.9333 High Similarity NPC66517
0.918 High Similarity NPC21211
0.918 High Similarity NPC113670
0.9167 High Similarity NPC246588
0.9153 High Similarity NPC36357
0.9153 High Similarity NPC114327
0.9138 High Similarity NPC198841
0.9062 High Similarity NPC139416
0.9062 High Similarity NPC213570
0.9062 High Similarity NPC246822
0.9032 High Similarity NPC155172
0.9016 High Similarity NPC22786
0.8983 High Similarity NPC212114
0.8983 High Similarity NPC65873
0.8983 High Similarity NPC300345
0.8983 High Similarity NPC120441
0.8966 High Similarity NPC149436
0.8923 High Similarity NPC251490
0.8923 High Similarity NPC263385
0.8923 High Similarity NPC72670
0.8852 High Similarity NPC135924
0.8814 High Similarity NPC269586
0.8788 High Similarity NPC280135
0.8788 High Similarity NPC226999
0.8788 High Similarity NPC135433
0.8788 High Similarity NPC39799
0.8788 High Similarity NPC87099
0.8788 High Similarity NPC1008
0.8788 High Similarity NPC158028
0.8788 High Similarity NPC193578
0.875 High Similarity NPC267443
0.875 High Similarity NPC6107
0.871 High Similarity NPC200745
0.871 High Similarity NPC29680
0.8657 High Similarity NPC1901
0.8657 High Similarity NPC54269
0.8644 High Similarity NPC277704
0.8594 High Similarity NPC289915
0.8594 High Similarity NPC113837
0.8571 High Similarity NPC88566
0.8548 High Similarity NPC248705
0.8548 High Similarity NPC150196
0.8548 High Similarity NPC54368
0.8548 High Similarity NPC210849
0.8529 High Similarity NPC96835
0.8529 High Similarity NPC258492
0.8525 High Similarity NPC8235
0.8485 Intermediate Similarity NPC473206
0.8438 Intermediate Similarity NPC32312
0.8438 Intermediate Similarity NPC198023
0.8406 Intermediate Similarity NPC307195
0.8387 Intermediate Similarity NPC147062
0.8387 Intermediate Similarity NPC169110
0.8308 Intermediate Similarity NPC178527
0.8308 Intermediate Similarity NPC36440
0.8281 Intermediate Similarity NPC45756
0.8226 Intermediate Similarity NPC64270
0.8209 Intermediate Similarity NPC200936
0.8169 Intermediate Similarity NPC3190
0.8169 Intermediate Similarity NPC249018
0.8056 Intermediate Similarity NPC245896
0.8056 Intermediate Similarity NPC255345
0.8056 Intermediate Similarity NPC66270
0.8 Intermediate Similarity NPC50266
0.7969 Intermediate Similarity NPC45255
0.7945 Intermediate Similarity NPC159661
0.7941 Intermediate Similarity NPC5324
0.7879 Intermediate Similarity NPC264470
0.7838 Intermediate Similarity NPC50063
0.7838 Intermediate Similarity NPC315216
0.7812 Intermediate Similarity NPC147578
0.7778 Intermediate Similarity NPC110264
0.7692 Intermediate Similarity NPC200624
0.7606 Intermediate Similarity NPC212463
0.7571 Intermediate Similarity NPC229235
0.7536 Intermediate Similarity NPC239931
0.7536 Intermediate Similarity NPC311343
0.7536 Intermediate Similarity NPC78954
0.7536 Intermediate Similarity NPC22760
0.7536 Intermediate Similarity NPC82770
0.7465 Intermediate Similarity NPC74458
0.7465 Intermediate Similarity NPC208302
0.7436 Intermediate Similarity NPC133162
0.7432 Intermediate Similarity NPC9796
0.7429 Intermediate Similarity NPC16190
0.7429 Intermediate Similarity NPC169222
0.7429 Intermediate Similarity NPC98880
0.7429 Intermediate Similarity NPC297358
0.7429 Intermediate Similarity NPC235059
0.7414 Intermediate Similarity NPC11150
0.7391 Intermediate Similarity NPC52330
0.7361 Intermediate Similarity NPC271437
0.7361 Intermediate Similarity NPC244738
0.7361 Intermediate Similarity NPC285679
0.7324 Intermediate Similarity NPC95289
0.7308 Intermediate Similarity NPC104070
0.7273 Intermediate Similarity NPC242628
0.726 Intermediate Similarity NPC122327
0.726 Intermediate Similarity NPC108218
0.726 Intermediate Similarity NPC208075
0.726 Intermediate Similarity NPC112609
0.726 Intermediate Similarity NPC113000
0.7237 Intermediate Similarity NPC151405
0.7237 Intermediate Similarity NPC139901
0.7237 Intermediate Similarity NPC272260
0.7222 Intermediate Similarity NPC155429
0.7222 Intermediate Similarity NPC326200
0.72 Intermediate Similarity NPC179726
0.72 Intermediate Similarity NPC298023
0.7162 Intermediate Similarity NPC276699
0.7162 Intermediate Similarity NPC189371
0.716 Intermediate Similarity NPC60408
0.7143 Intermediate Similarity NPC164449
0.7143 Intermediate Similarity NPC71664
0.7143 Intermediate Similarity NPC184030
0.7143 Intermediate Similarity NPC95868
0.7143 Intermediate Similarity NPC477703
0.7105 Intermediate Similarity NPC103488
0.7105 Intermediate Similarity NPC224544
0.7089 Intermediate Similarity NPC215008
0.7089 Intermediate Similarity NPC172984
0.7089 Intermediate Similarity NPC39600
0.7083 Intermediate Similarity NPC219246
0.7073 Intermediate Similarity NPC267262
0.7067 Intermediate Similarity NPC139658
0.7051 Intermediate Similarity NPC12936
0.7051 Intermediate Similarity NPC273033
0.7042 Intermediate Similarity NPC181786
0.7037 Intermediate Similarity NPC258046
0.7 Intermediate Similarity NPC95429
0.7 Intermediate Similarity NPC267704
0.6988 Remote Similarity NPC199567
0.6988 Remote Similarity NPC325709
0.6988 Remote Similarity NPC298115
0.6988 Remote Similarity NPC113307
0.6988 Remote Similarity NPC418308
0.6974 Remote Similarity NPC245966
0.6974 Remote Similarity NPC325662
0.6974 Remote Similarity NPC290638
0.6974 Remote Similarity NPC98269
0.6962 Remote Similarity NPC475199
0.6962 Remote Similarity NPC73637
0.6962 Remote Similarity NPC121478
0.6962 Remote Similarity NPC283012
0.6951 Remote Similarity NPC43945
0.6933 Remote Similarity NPC206800
0.6933 Remote Similarity NPC32203
0.6933 Remote Similarity NPC98976
0.6923 Remote Similarity NPC285716
0.6923 Remote Similarity NPC328178
0.6923 Remote Similarity NPC157055
0.6923 Remote Similarity NPC17408
0.6905 Remote Similarity NPC26224
0.6905 Remote Similarity NPC277277
0.6905 Remote Similarity NPC19256
0.6883 Remote Similarity NPC137847
0.6883 Remote Similarity NPC2785
0.6883 Remote Similarity NPC76455
0.6883 Remote Similarity NPC285470
0.6883 Remote Similarity NPC36342
0.6875 Remote Similarity NPC119677
0.6875 Remote Similarity NPC273758
0.6867 Remote Similarity NPC157778
0.6842 Remote Similarity NPC175393
0.6842 Remote Similarity NPC271642
0.6835 Remote Similarity NPC133050
0.6835 Remote Similarity NPC165212
0.6829 Remote Similarity NPC307
0.6829 Remote Similarity NPC160339
0.6829 Remote Similarity NPC148231
0.6824 Remote Similarity NPC470926
0.6824 Remote Similarity NPC103346
0.6824 Remote Similarity NPC125226
0.6824 Remote Similarity NPC220596
0.68 Remote Similarity NPC299134
0.6795 Remote Similarity NPC300205
0.6795 Remote Similarity NPC170484
0.679 Remote Similarity NPC169016
0.6757 Remote Similarity NPC121708
0.6757 Remote Similarity NPC125144
0.6753 Remote Similarity NPC287790
0.6753 Remote Similarity NPC329318
0.6753 Remote Similarity NPC3672
0.675 Remote Similarity NPC230068
0.6744 Remote Similarity NPC108800
0.6744 Remote Similarity NPC59677
0.6744 Remote Similarity NPC128645
0.6714 Remote Similarity NPC22627
0.6709 Remote Similarity NPC192623
0.6709 Remote Similarity NPC121800
0.6709 Remote Similarity NPC190567
0.6709 Remote Similarity NPC309279
0.6709 Remote Similarity NPC164086
0.6709 Remote Similarity NPC127343
0.6707 Remote Similarity NPC99482
0.6707 Remote Similarity NPC475710
0.6707 Remote Similarity NPC123476

  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 NPC71009 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
0.918 High Similarity NPD675 Discontinued
0.8485 Intermediate Similarity NPD9497 Clinical (unspecified phase)
0.8154 Intermediate Similarity NPD173 Clinical (unspecified phase)
0.7838 Intermediate Similarity NPD3903 Approved
0.7838 Intermediate Similarity NPD3981 Approved
0.7838 Intermediate Similarity NPD3904 Approved
0.7838 Intermediate Similarity NPD3979 Approved
0.7532 Intermediate Similarity NPD4635 Approved
0.7532 Intermediate Similarity NPD3971 Phase 1
0.7467 Intermediate Similarity NPD1475 Approved
0.7465 Intermediate Similarity NPD294 Approved
0.7465 Intermediate Similarity NPD292 Approved
0.7436 Intermediate Similarity NPD3429 Approved
0.7436 Intermediate Similarity NPD3427 Approved
0.7436 Intermediate Similarity NPD4544 Approved
0.7432 Intermediate Similarity NPD4144 Approved
0.7432 Intermediate Similarity NPD4147 Approved
0.7429 Intermediate Similarity NPD1673 Approved
0.7368 Intermediate Similarity NPD1617 Discontinued
0.7361 Intermediate Similarity NPD9728 Phase 1
0.7308 Intermediate Similarity NPD423 Phase 3
0.7273 Intermediate Similarity NPD3035 Approved
0.726 Intermediate Similarity NPD80 Approved
0.726 Intermediate Similarity NPD9590 Approved
0.726 Intermediate Similarity NPD9592 Approved
0.726 Intermediate Similarity NPD9594 Approved
0.726 Intermediate Similarity NPD505 Clinical (unspecified phase)
0.726 Intermediate Similarity NPD9593 Approved
0.726 Intermediate Similarity NPD9589 Approved
0.726 Intermediate Similarity NPD9591 Approved
0.726 Intermediate Similarity NPD9588 Approved
0.725 Intermediate Similarity NPD4406 Approved
0.725 Intermediate Similarity NPD4409 Approved
0.7179 Intermediate Similarity NPD4170 Approved
0.7179 Intermediate Similarity NPD4701 Clinical (unspecified phase)
0.7179 Intermediate Similarity NPD4169 Approved
0.716 Intermediate Similarity NPD3426 Approved
0.716 Intermediate Similarity NPD3428 Approved
0.7143 Intermediate Similarity NPD1507 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD914 Suspended
0.7143 Intermediate Similarity NPD260 Discontinued
0.7105 Intermediate Similarity NPD9563 Approved
0.7105 Intermediate Similarity NPD79 Approved
0.7105 Intermediate Similarity NPD9564 Approved
0.7089 Intermediate Similarity NPD5288 Clinical (unspecified phase)
0.7089 Intermediate Similarity NPD1185 Approved
0.7089 Intermediate Similarity NPD2001 Discontinued
0.7073 Intermediate Similarity NPD3345 Approved
0.7051 Intermediate Similarity NPD942 Approved
0.7051 Intermediate Similarity NPD4026 Approved
0.7051 Intermediate Similarity NPD4027 Approved
0.6951 Remote Similarity NPD650 Approved
0.6933 Remote Similarity NPD9716 Approved
0.6914 Remote Similarity NPD9505 Clinical (unspecified phase)
0.6905 Remote Similarity NPD3344 Approved
0.6905 Remote Similarity NPD3346 Approved
0.6883 Remote Similarity NPD293 Approved
0.6883 Remote Similarity NPD225 Approved
0.6883 Remote Similarity NPD295 Approved
0.6883 Remote Similarity NPD227 Approved
0.6883 Remote Similarity NPD9397 Approved
0.6883 Remote Similarity NPD9393 Approved
0.6883 Remote Similarity NPD296 Approved
0.6875 Remote Similarity NPD4000 Phase 3
0.6829 Remote Similarity NPD4636 Approved
0.6829 Remote Similarity NPD3099 Discontinued
0.6795 Remote Similarity NPD589 Approved
0.6795 Remote Similarity NPD1051 Approved
0.6795 Remote Similarity NPD1053 Approved
0.6795 Remote Similarity NPD1052 Approved
0.6795 Remote Similarity NPD590 Approved
0.679 Remote Similarity NPD5178 Approved
0.679 Remote Similarity NPD2538 Approved
0.679 Remote Similarity NPD2539 Approved
0.6753 Remote Similarity NPD603 Approved
0.6747 Remote Similarity NPD2002 Discontinued
0.6747 Remote Similarity NPD4146 Approved
0.6747 Remote Similarity NPD4145 Approved
0.6744 Remote Similarity NPD4405 Approved
0.6744 Remote Similarity NPD4407 Approved
0.6744 Remote Similarity NPD4408 Approved
0.6744 Remote Similarity NPD1508 Approved
0.6709 Remote Similarity NPD5371 Approved
0.6709 Remote Similarity NPD5372 Approved
0.6707 Remote Similarity NPD5916 Discontinued
0.6667 Remote Similarity NPD2878 Approved
0.6667 Remote Similarity NPD3980 Approved
0.6667 Remote Similarity NPD4542 Approved
0.6667 Remote Similarity NPD5675 Discontinued
0.6667 Remote Similarity NPD3982 Approved
0.6667 Remote Similarity NPD4545 Approved
0.6628 Remote Similarity NPD7609 Phase 3
0.6628 Remote Similarity NPD517 Discontinued
0.6627 Remote Similarity NPD5252 Clinical (unspecified phase)
0.6625 Remote Similarity NPD472 Approved
0.6625 Remote Similarity NPD226 Approved
0.6591 Remote Similarity NPD6049 Phase 2
0.6591 Remote Similarity NPD6048 Clinical (unspecified phase)
0.6591 Remote Similarity NPD688 Clinical (unspecified phase)
0.6588 Remote Similarity NPD5656 Clinical (unspecified phase)
0.6582 Remote Similarity NPD9490 Approved
0.6582 Remote Similarity NPD507 Approved
0.6582 Remote Similarity NPD508 Approved
0.6552 Remote Similarity NPD9361 Approved
0.6552 Remote Similarity NPD7631 Approved
0.6538 Remote Similarity NPD9294 Approved
0.6517 Remote Similarity NPD2895 Discontinued
0.6517 Remote Similarity NPD3456 Approved
0.6517 Remote Similarity NPD2005 Discontinued
0.6517 Remote Similarity NPD3093 Approved
0.6517 Remote Similarity NPD3457 Approved
0.6517 Remote Similarity NPD1843 Approved
0.6517 Remote Similarity NPD3458 Approved
0.6512 Remote Similarity NPD5915 Approved
0.6506 Remote Similarity NPD2208 Approved
0.6506 Remote Similarity NPD2205 Approved
0.6506 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6477 Remote Similarity NPD8 Approved
0.6477 Remote Similarity NPD243 Approved
0.6463 Remote Similarity NPD830 Approved
0.6463 Remote Similarity NPD831 Approved
0.6463 Remote Similarity NPD263 Approved
0.6463 Remote Similarity NPD9491 Approved
0.6463 Remote Similarity NPD262 Approved
0.6463 Remote Similarity NPD1800 Clinical (unspecified phase)
0.6444 Remote Similarity NPD5598 Approved
0.6444 Remote Similarity NPD2487 Clinical (unspecified phase)
0.6444 Remote Similarity NPD5597 Approved
0.6444 Remote Similarity NPD3495 Discontinued
0.6437 Remote Similarity NPD4543 Discontinued
0.6437 Remote Similarity NPD1239 Approved
0.6406 Remote Similarity NPD9072 Clinical (unspecified phase)
0.6395 Remote Similarity NPD1629 Approved
0.6395 Remote Similarity NPD1628 Approved
0.6386 Remote Similarity NPD9395 Approved
0.6386 Remote Similarity NPD785 Approved
0.6374 Remote Similarity NPD5832 Phase 3
0.6353 Remote Similarity NPD1087 Approved
0.6322 Remote Similarity NPD2811 Clinical (unspecified phase)
0.6322 Remote Similarity NPD4728 Approved
0.6304 Remote Similarity NPD1946 Clinical (unspecified phase)
0.6292 Remote Similarity NPD736 Approved
0.6292 Remote Similarity NPD1563 Approved
0.6292 Remote Similarity NPD735 Approved
0.6279 Remote Similarity NPD1101 Approved
0.6279 Remote Similarity NPD531 Approved
0.6264 Remote Similarity NPD9489 Approved
0.6264 Remote Similarity NPD9488 Approved
0.6264 Remote Similarity NPD713 Clinical (unspecified phase)
0.625 Remote Similarity NPD2998 Approved
0.625 Remote Similarity NPD3000 Approved
0.625 Remote Similarity NPD2997 Approved
0.6237 Remote Similarity NPD5630 Phase 1
0.6237 Remote Similarity NPD1916 Discontinued
0.6237 Remote Similarity NPD6354 Discontinued
0.6235 Remote Similarity NPD304 Approved
0.6235 Remote Similarity NPD305 Approved
0.6222 Remote Similarity NPD5554 Approved
0.6222 Remote Similarity NPD3772 Phase 3
0.6222 Remote Similarity NPD4094 Approved
0.6207 Remote Similarity NPD771 Phase 3
0.618 Remote Similarity NPD752 Approved
0.617 Remote Similarity NPD4321 Approved
0.617 Remote Similarity NPD2841 Approved
0.6163 Remote Similarity NPD782 Approved
0.6163 Remote Similarity NPD783 Approved
0.6163 Remote Similarity NPD9538 Approved
0.6163 Remote Similarity NPD506 Clinical (unspecified phase)
0.6163 Remote Similarity NPD780 Approved
0.6163 Remote Similarity NPD781 Approved
0.6163 Remote Similarity NPD1282 Approved
0.6163 Remote Similarity NPD4793 Discontinued
0.6154 Remote Similarity NPD5964 Phase 2
0.6154 Remote Similarity NPD2507 Clinical (unspecified phase)
0.6154 Remote Similarity NPD5963 Phase 2
0.6154 Remote Similarity NPD6472 Discontinued
0.6154 Remote Similarity NPD1989 Approved
0.6136 Remote Similarity NPD3673 Approved
0.6136 Remote Similarity NPD1089 Approved
0.6136 Remote Similarity NPD3672 Approved
0.6136 Remote Similarity NPD1090 Approved
0.6136 Remote Similarity NPD1086 Approved
0.6111 Remote Similarity NPD719 Approved
0.6111 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6111 Remote Similarity NPD720 Approved
0.6111 Remote Similarity NPD6549 Approved
0.6111 Remote Similarity NPD6548 Approved
0.6105 Remote Similarity NPD5700 Clinical (unspecified phase)
0.6105 Remote Similarity NPD5103 Approved
0.6087 Remote Similarity NPD1566 Phase 3
0.6087 Remote Similarity NPD1875 Phase 1
0.6087 Remote Similarity NPD1565 Approved
0.6087 Remote Similarity NPD4657 Approved
0.6087 Remote Similarity NPD1564 Approved
0.6087 Remote Similarity NPD528 Clinical (unspecified phase)
0.6087 Remote Similarity NPD4655 Approved
0.6067 Remote Similarity NPD530 Approved
0.6047 Remote Similarity NPD1697 Approved
0.6044 Remote Similarity NPD2933 Approved
0.6044 Remote Similarity NPD2934 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