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: NPC169016

*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
NPT2 Others Unspecified Ki = 670.0 nM PMID[479677]
NPT2 Others Unspecified IC50 = 77000.0 nM PMID[479677]
NPT2 Others Unspecified Ratio = 115.0 n.a. PMID[479677]
NPT35 Others n.a. LogD7.4 n.a. 1.65 n.a. PMID[479678]
NPT2 Others Unspecified Activity > 1.2 V PMID[479679]

☑ 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 NPC169016 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
0.9036 High Similarity NPC258046
0.8987 High Similarity NPC12857
0.8864 High Similarity NPC329430
0.8734 High Similarity NPC139658
0.8675 High Similarity NPC119677
0.85 High Similarity NPC271642
0.8395 Intermediate Similarity NPC325662
0.8395 Intermediate Similarity NPC98269
0.8375 Intermediate Similarity NPC98976
0.8333 Intermediate Similarity NPC219246
0.8333 Intermediate Similarity NPC229235
0.8242 Intermediate Similarity NPC108339
0.8235 Intermediate Similarity NPC104070
0.814 Intermediate Similarity NPC133162
0.8111 Intermediate Similarity NPC470926
0.8025 Intermediate Similarity NPC113000
0.8025 Intermediate Similarity NPC122327
0.8025 Intermediate Similarity NPC112609
0.7935 Intermediate Similarity NPC469330
0.7927 Intermediate Similarity NPC276699
0.7766 Intermediate Similarity NPC471319
0.7766 Intermediate Similarity NPC471320
0.7742 Intermediate Similarity NPC322040
0.7738 Intermediate Similarity NPC290638
0.759 Intermediate Similarity NPC299134
0.747 Intermediate Similarity NPC244738
0.7386 Intermediate Similarity NPC231986
0.7374 Intermediate Similarity NPC239854
0.7368 Intermediate Similarity NPC7067
0.7312 Intermediate Similarity NPC176858
0.7234 Intermediate Similarity NPC191444
0.7215 Intermediate Similarity NPC22786
0.72 Intermediate Similarity NPC291610
0.7174 Intermediate Similarity NPC203076
0.7097 Intermediate Similarity NPC473031
0.7097 Intermediate Similarity NPC17497
0.7097 Intermediate Similarity NPC60408
0.7097 Intermediate Similarity NPC305602
0.7089 Intermediate Similarity NPC246588
0.7083 Intermediate Similarity NPC108800
0.7065 Intermediate Similarity NPC229477
0.7051 Intermediate Similarity NPC36357
0.7051 Intermediate Similarity NPC114327
0.7033 Intermediate Similarity NPC474088
0.7019 Intermediate Similarity NPC434
0.7019 Intermediate Similarity NPC79618
0.699 Remote Similarity NPC474695
0.6952 Remote Similarity NPC302790
0.6947 Remote Similarity NPC470877
0.6937 Remote Similarity NPC320656
0.6914 Remote Similarity NPC113670
0.6907 Remote Similarity NPC473661
0.6903 Remote Similarity NPC475915
0.6875 Remote Similarity NPC471307
0.6875 Remote Similarity NPC78041
0.6875 Remote Similarity NPC209764
0.6875 Remote Similarity NPC141139
0.6875 Remote Similarity NPC121872
0.6875 Remote Similarity NPC159178
0.6875 Remote Similarity NPC74936
0.6848 Remote Similarity NPC134825
0.6842 Remote Similarity NPC30445
0.6829 Remote Similarity NPC291066
0.6818 Remote Similarity NPC101139
0.6795 Remote Similarity NPC198841
0.679 Remote Similarity NPC71009
0.679 Remote Similarity NPC200745
0.6757 Remote Similarity NPC313673
0.6731 Remote Similarity NPC275467
0.6709 Remote Similarity NPC212114
0.6709 Remote Similarity NPC300345
0.6709 Remote Similarity NPC120441
0.6709 Remote Similarity NPC65873
0.6707 Remote Similarity NPC50266
0.6699 Remote Similarity NPC327226
0.6696 Remote Similarity NPC313449
0.6667 Remote Similarity NPC471309
0.6667 Remote Similarity NPC267443
0.6667 Remote Similarity NPC210849
0.6667 Remote Similarity NPC111233
0.6667 Remote Similarity NPC149436
0.6636 Remote Similarity NPC77294
0.661 Remote Similarity NPC252794
0.661 Remote Similarity NPC318965
0.6604 Remote Similarity NPC473498
0.66 Remote Similarity NPC256452
0.6582 Remote Similarity NPC269586
0.6574 Remote Similarity NPC24777
0.6571 Remote Similarity NPC150254
0.6571 Remote Similarity NPC226778
0.6571 Remote Similarity NPC147000
0.6571 Remote Similarity NPC304761
0.6562 Remote Similarity NPC262295
0.6562 Remote Similarity NPC471638
0.6555 Remote Similarity NPC145754
0.6548 Remote Similarity NPC36440
0.6531 Remote Similarity NPC172128
0.6512 Remote Similarity NPC246822
0.6512 Remote Similarity NPC139416
0.6512 Remote Similarity NPC473206
0.6512 Remote Similarity NPC213570
0.6509 Remote Similarity NPC67043
0.6509 Remote Similarity NPC473418
0.65 Remote Similarity NPC291070
0.65 Remote Similarity NPC246757
0.6495 Remote Similarity NPC12429
0.6471 Remote Similarity NPC472258
0.6471 Remote Similarity NPC311242
0.6463 Remote Similarity NPC150196
0.6463 Remote Similarity NPC248705
0.6463 Remote Similarity NPC310758
0.6463 Remote Similarity NPC54368
0.6463 Remote Similarity NPC238023
0.6463 Remote Similarity NPC135924
0.6456 Remote Similarity NPC277704
0.6442 Remote Similarity NPC474582
0.6437 Remote Similarity NPC251490
0.6437 Remote Similarity NPC263385
0.6437 Remote Similarity NPC72670
0.6436 Remote Similarity NPC215351
0.6436 Remote Similarity NPC20142
0.6429 Remote Similarity NPC155172
0.6429 Remote Similarity NPC198023
0.6429 Remote Similarity NPC32312
0.6429 Remote Similarity NPC173991
0.642 Remote Similarity NPC8235
0.6415 Remote Similarity NPC469974
0.6386 Remote Similarity NPC29680
0.6386 Remote Similarity NPC66517
0.6383 Remote Similarity NPC14326
0.6364 Remote Similarity NPC39799
0.6364 Remote Similarity NPC1008
0.6364 Remote Similarity NPC319579
0.6364 Remote Similarity NPC158028
0.6364 Remote Similarity NPC280135
0.6364 Remote Similarity NPC193578
0.6364 Remote Similarity NPC135433
0.6364 Remote Similarity NPC226999
0.6364 Remote Similarity NPC87099
0.6355 Remote Similarity NPC167336
0.6355 Remote Similarity NPC476198
0.6353 Remote Similarity NPC178527
0.6344 Remote Similarity NPC475289
0.6344 Remote Similarity NPC475573
0.6341 Remote Similarity NPC169110
0.6341 Remote Similarity NPC147062
0.6339 Remote Similarity NPC187036
0.6337 Remote Similarity NPC474974
0.633 Remote Similarity NPC164802
0.6325 Remote Similarity NPC71684
0.6322 Remote Similarity NPC5324
0.6322 Remote Similarity NPC200936
0.6311 Remote Similarity NPC122493
0.6311 Remote Similarity NPC293628
0.6311 Remote Similarity NPC10781
0.631 Remote Similarity NPC88566
0.631 Remote Similarity NPC45756
0.631 Remote Similarity NPC21211
0.6306 Remote Similarity NPC275410
0.6303 Remote Similarity NPC217277
0.63 Remote Similarity NPC245259
0.63 Remote Similarity NPC226438
0.6296 Remote Similarity NPC45033
0.6292 Remote Similarity NPC1901
0.6292 Remote Similarity NPC54269
0.6283 Remote Similarity NPC113099
0.6275 Remote Similarity NPC161972
0.6275 Remote Similarity NPC303045
0.6261 Remote Similarity NPC192209
0.626 Remote Similarity NPC126458
0.625 Remote Similarity NPC290515
0.625 Remote Similarity NPC303611
0.625 Remote Similarity NPC271732
0.625 Remote Similarity NPC226096
0.625 Remote Similarity NPC322598
0.625 Remote Similarity NPC108606
0.625 Remote Similarity NPC164514
0.6228 Remote Similarity NPC288232
0.6222 Remote Similarity NPC96835
0.6222 Remote Similarity NPC258492
0.622 Remote Similarity NPC64270
0.62 Remote Similarity NPC316108
0.62 Remote Similarity NPC78154
0.6196 Remote Similarity NPC9796
0.6195 Remote Similarity NPC314141
0.6195 Remote Similarity NPC296163
0.619 Remote Similarity NPC125732
0.6186 Remote Similarity NPC273830
0.6186 Remote Similarity NPC314192
0.6186 Remote Similarity NPC3210
0.618 Remote Similarity NPC125144
0.618 Remote Similarity NPC121708
0.6176 Remote Similarity NPC71140
0.617 Remote Similarity NPC192623
0.6168 Remote Similarity NPC471310
0.6168 Remote Similarity NPC471317
0.6168 Remote Similarity NPC474430
0.6168 Remote Similarity NPC202613
0.6154 Remote Similarity NPC307195
0.6154 Remote Similarity NPC324569

  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 NPC169016 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
0.8864 High Similarity NPD5554 Approved
0.8795 High Similarity NPD2538 Approved
0.8795 High Similarity NPD2539 Approved
0.8764 High Similarity NPD2005 Discontinued
0.869 High Similarity NPD9505 Clinical (unspecified phase)
0.8625 High Similarity NPD603 Approved
0.8537 High Similarity NPD5372 Approved
0.8537 High Similarity NPD5371 Approved
0.8519 High Similarity NPD296 Approved
0.8519 High Similarity NPD295 Approved
0.8519 High Similarity NPD293 Approved
0.8488 Intermediate Similarity NPD4146 Approved
0.8488 Intermediate Similarity NPD4145 Approved
0.8452 Intermediate Similarity NPD831 Approved
0.8452 Intermediate Similarity NPD830 Approved
0.8415 Intermediate Similarity NPD589 Approved
0.8415 Intermediate Similarity NPD590 Approved
0.8409 Intermediate Similarity NPD5915 Approved
0.8395 Intermediate Similarity NPD4147 Approved
0.8395 Intermediate Similarity NPD4144 Approved
0.8353 Intermediate Similarity NPD785 Approved
0.8315 Intermediate Similarity NPD4543 Discontinued
0.8315 Intermediate Similarity NPD7160 Approved
0.8295 Intermediate Similarity NPD5656 Clinical (unspecified phase)
0.828 Intermediate Similarity NPD1946 Clinical (unspecified phase)
0.8276 Intermediate Similarity NPD3426 Approved
0.8276 Intermediate Similarity NPD2002 Discontinued
0.8276 Intermediate Similarity NPD3428 Approved
0.8193 Intermediate Similarity NPD507 Approved
0.8193 Intermediate Similarity NPD508 Approved
0.8191 Intermediate Similarity NPD1916 Discontinued
0.814 Intermediate Similarity NPD3429 Approved
0.814 Intermediate Similarity NPD3427 Approved
0.8132 Intermediate Similarity NPD735 Approved
0.8132 Intermediate Similarity NPD736 Approved
0.8125 Intermediate Similarity NPD4937 Approved
0.8125 Intermediate Similarity NPD4936 Approved
0.8111 Intermediate Similarity NPD2998 Approved
0.8111 Intermediate Similarity NPD2997 Approved
0.8111 Intermediate Similarity NPD3000 Approved
0.8068 Intermediate Similarity NPD782 Approved
0.8068 Intermediate Similarity NPD783 Approved
0.8068 Intermediate Similarity NPD781 Approved
0.8068 Intermediate Similarity NPD780 Approved
0.8025 Intermediate Similarity NPD9588 Approved
0.8025 Intermediate Similarity NPD80 Approved
0.8025 Intermediate Similarity NPD9592 Approved
0.8025 Intermediate Similarity NPD9591 Approved
0.8025 Intermediate Similarity NPD9589 Approved
0.8025 Intermediate Similarity NPD9593 Approved
0.8025 Intermediate Similarity NPD9594 Approved
0.8025 Intermediate Similarity NPD9590 Approved
0.8022 Intermediate Similarity NPD4405 Approved
0.8022 Intermediate Similarity NPD4407 Approved
0.8022 Intermediate Similarity NPD4408 Approved
0.8 Intermediate Similarity NPD4026 Approved
0.8 Intermediate Similarity NPD4027 Approved
0.7935 Intermediate Similarity NPD6549 Approved
0.7935 Intermediate Similarity NPD4542 Approved
0.7935 Intermediate Similarity NPD4545 Approved
0.7935 Intermediate Similarity NPD6548 Approved
0.7931 Intermediate Similarity NPD5178 Approved
0.7907 Intermediate Similarity NPD4170 Approved
0.7907 Intermediate Similarity NPD4701 Clinical (unspecified phase)
0.7907 Intermediate Similarity NPD4169 Approved
0.7889 Intermediate Similarity NPD9348 Approved
0.7889 Intermediate Similarity NPD297 Approved
0.7889 Intermediate Similarity NPD9 Approved
0.7889 Intermediate Similarity NPD9349 Approved
0.7889 Intermediate Similarity NPD9351 Phase 3
0.7889 Intermediate Similarity NPD9350 Approved
0.7882 Intermediate Similarity NPD1617 Discontinued
0.7841 Intermediate Similarity NPD5916 Discontinued
0.7816 Intermediate Similarity NPD2001 Discontinued
0.7805 Intermediate Similarity NPD505 Clinical (unspecified phase)
0.7791 Intermediate Similarity NPD3035 Approved
0.7778 Intermediate Similarity NPD3345 Approved
0.7765 Intermediate Similarity NPD1053 Approved
0.7765 Intermediate Similarity NPD1051 Approved
0.7765 Intermediate Similarity NPD1052 Approved
0.7753 Intermediate Similarity NPD5252 Clinical (unspecified phase)
0.7753 Intermediate Similarity NPD305 Approved
0.7753 Intermediate Similarity NPD304 Approved
0.7742 Intermediate Similarity NPD3982 Approved
0.7742 Intermediate Similarity NPD243 Approved
0.7742 Intermediate Similarity NPD3980 Approved
0.7742 Intermediate Similarity NPD8 Approved
0.7742 Intermediate Similarity NPD2878 Approved
0.7727 Intermediate Similarity NPD9395 Approved
0.7692 Intermediate Similarity NPD771 Phase 3
0.7684 Intermediate Similarity NPD5598 Approved
0.7684 Intermediate Similarity NPD5597 Approved
0.7647 Intermediate Similarity NPD9564 Approved
0.7647 Intermediate Similarity NPD9393 Approved
0.7647 Intermediate Similarity NPD9563 Approved
0.7647 Intermediate Similarity NPD9397 Approved
0.7647 Intermediate Similarity NPD79 Approved
0.7614 Intermediate Similarity NPD4635 Approved
0.7604 Intermediate Similarity NPD6499 Approved
0.7604 Intermediate Similarity NPD6498 Approved
0.7582 Intermediate Similarity NPD588 Approved
0.7582 Intermediate Similarity NPD5675 Discontinued
0.7582 Intermediate Similarity NPD587 Approved
0.7579 Intermediate Similarity NPD2507 Clinical (unspecified phase)
0.7573 Intermediate Similarity NPD2999 Approved
0.7573 Intermediate Similarity NPD3001 Approved
0.7561 Intermediate Similarity NPD292 Approved
0.7561 Intermediate Similarity NPD294 Approved
0.7556 Intermediate Similarity NPD4636 Approved
0.7556 Intermediate Similarity NPD4406 Approved
0.7556 Intermediate Similarity NPD4409 Approved
0.7526 Intermediate Similarity NPD787 Suspended
0.7471 Intermediate Similarity NPD260 Discontinued
0.7471 Intermediate Similarity NPD3903 Approved
0.7471 Intermediate Similarity NPD3981 Approved
0.7471 Intermediate Similarity NPD3904 Approved
0.7471 Intermediate Similarity NPD3979 Approved
0.747 Intermediate Similarity NPD9728 Phase 1
0.7419 Intermediate Similarity NPD3346 Approved
0.7419 Intermediate Similarity NPD3344 Approved
0.7396 Intermediate Similarity NPD1738 Approved
0.7368 Intermediate Similarity NPD197 Approved
0.7368 Intermediate Similarity NPD199 Approved
0.7358 Intermediate Similarity NPD4674 Clinical (unspecified phase)
0.732 Intermediate Similarity NPD713 Clinical (unspecified phase)
0.73 Intermediate Similarity NPD5103 Approved
0.7238 Intermediate Similarity NPD2039 Approved
0.7238 Intermediate Similarity NPD2038 Approved
0.7228 Intermediate Similarity NPD2939 Approved
0.7228 Intermediate Similarity NPD2980 Phase 2
0.7228 Intermediate Similarity NPD2937 Phase 1
0.7228 Intermediate Similarity NPD1026 Approved
0.7228 Intermediate Similarity NPD1028 Approved
0.7222 Intermediate Similarity NPD1800 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD5162 Approved
0.7222 Intermediate Similarity NPD4660 Discontinued
0.7216 Intermediate Similarity NPD6472 Discontinued
0.7157 Intermediate Similarity NPD1268 Approved
0.7157 Intermediate Similarity NPD1269 Approved
0.7143 Intermediate Similarity NPD4544 Approved
0.7143 Intermediate Similarity NPD528 Clinical (unspecified phase)
0.7103 Intermediate Similarity NPD6561 Approved
0.7103 Intermediate Similarity NPD6562 Approved
0.71 Intermediate Similarity NPD5630 Phase 1
0.7091 Intermediate Similarity NPD5511 Discontinued
0.7087 Intermediate Similarity NPD7170 Discontinued
0.7087 Intermediate Similarity NPD3546 Approved
0.7087 Intermediate Similarity NPD3545 Approved
0.7071 Intermediate Similarity NPD4117 Approved
0.7071 Intermediate Similarity NPD5832 Phase 3
0.7064 Intermediate Similarity NPD2464 Approved
0.7064 Intermediate Similarity NPD2463 Approved
0.7064 Intermediate Similarity NPD2467 Approved
0.703 Intermediate Similarity NPD4734 Approved
0.703 Intermediate Similarity NPD4735 Approved
0.7027 Intermediate Similarity NPD5516 Phase 2
0.7027 Intermediate Similarity NPD5517 Phase 2
0.7019 Intermediate Similarity NPD5253 Approved
0.7019 Intermediate Similarity NPD4114 Approved
0.7019 Intermediate Similarity NPD4115 Approved
0.7 Intermediate Similarity NPD524 Approved
0.7 Intermediate Similarity NPD523 Approved
0.6989 Remote Similarity NPD3099 Discontinued
0.6972 Remote Similarity NPD1723 Phase 2
0.6972 Remote Similarity NPD1720 Phase 2
0.6964 Remote Similarity NPD4416 Clinical (unspecified phase)
0.6961 Remote Similarity NPD1396 Approved
0.6952 Remote Similarity NPD8009 Approved
0.6952 Remote Similarity NPD8010 Approved
0.6937 Remote Similarity NPD2396 Approved
0.6937 Remote Similarity NPD2395 Approved
0.6914 Remote Similarity NPD675 Discontinued
0.6907 Remote Similarity NPD1814 Approved
0.6907 Remote Similarity NPD1812 Approved
0.6887 Remote Similarity NPD6236 Approved
0.6887 Remote Similarity NPD7633 Discontinued
0.6887 Remote Similarity NPD1108 Approved
0.6887 Remote Similarity NPD6235 Approved
0.6887 Remote Similarity NPD4116 Approved
0.6887 Remote Similarity NPD1107 Approved
0.6882 Remote Similarity NPD2205 Approved
0.6882 Remote Similarity NPD2208 Approved
0.6881 Remote Similarity NPD1021 Approved
0.6881 Remote Similarity NPD1020 Approved
0.6881 Remote Similarity NPD1023 Approved
0.6881 Remote Similarity NPD1022 Approved
0.6881 Remote Similarity NPD7062 Discontinued
0.6875 Remote Similarity NPD1922 Discontinued
0.6869 Remote Similarity NPD5963 Phase 2
0.6869 Remote Similarity NPD5964 Phase 2
0.6863 Remote Similarity NPD4119 Approved
0.6863 Remote Similarity NPD5716 Approved
0.6842 Remote Similarity NPD9184 Approved
0.6842 Remote Similarity NPD4323 Clinical (unspecified phase)
0.6842 Remote Similarity NPD9186 Approved
0.6832 Remote Similarity NPD4737 Phase 2
0.6829 Remote Similarity NPD173 Clinical (unspecified phase)
0.6818 Remote Similarity NPD1323 Discontinued
0.6813 Remote Similarity NPD472 Approved
0.6789 Remote Similarity NPD2665 Clinical (unspecified phase)

  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