Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC181168

*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
NPT12 Individual Protein Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 Inhibition < 5.0 % PMID[513022]

☑ 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 NPC181168 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 NPC163527
1.0 High Similarity NPC115281
0.9799 High Similarity NPC103197
0.9799 High Similarity NPC30009
0.9737 High Similarity NPC91634
0.9737 High Similarity NPC268718
0.9737 High Similarity NPC150943
0.9605 High Similarity NPC19947
0.9605 High Similarity NPC207584
0.9548 High Similarity NPC116759
0.9548 High Similarity NPC14294
0.9539 High Similarity NPC32373
0.9539 High Similarity NPC237946
0.953 High Similarity NPC149505
0.9463 High Similarity NPC477695
0.9463 High Similarity NPC668
0.9463 High Similarity NPC474965
0.9463 High Similarity NPC174512
0.9463 High Similarity NPC293757
0.9419 High Similarity NPC288149
0.94 High Similarity NPC24425
0.9367 High Similarity NPC185498
0.9355 High Similarity NPC119910
0.9355 High Similarity NPC96593
0.9342 High Similarity NPC178574
0.9342 High Similarity NPC65591
0.9342 High Similarity NPC245948
0.9338 High Similarity NPC210642
0.9338 High Similarity NPC13985
0.9338 High Similarity NPC477700
0.9333 High Similarity NPC145569
0.9333 High Similarity NPC216223
0.9329 High Similarity NPC304687
0.9329 High Similarity NPC65574
0.9329 High Similarity NPC80230
0.9329 High Similarity NPC101755
0.9329 High Similarity NPC104024
0.9308 High Similarity NPC117911
0.9295 High Similarity NPC152424
0.9295 High Similarity NPC100465
0.9281 High Similarity NPC273578
0.9276 High Similarity NPC477699
0.925 High Similarity NPC179240
0.9241 High Similarity NPC222531
0.9211 High Similarity NPC32079
0.9205 High Similarity NPC177476
0.9205 High Similarity NPC262455
0.9182 High Similarity NPC474042
0.9182 High Similarity NPC174734
0.9172 High Similarity NPC115624
0.9156 High Similarity NPC136757
0.9097 High Similarity NPC238834
0.9062 High Similarity NPC306475
0.906 High Similarity NPC470811
0.906 High Similarity NPC477697
0.906 High Similarity NPC477696
0.9024 High Similarity NPC196771
0.8993 High Similarity NPC40237
0.8993 High Similarity NPC191231
0.8993 High Similarity NPC151423
0.8968 High Similarity NPC474606
0.8961 High Similarity NPC303519
0.8961 High Similarity NPC475756
0.8954 High Similarity NPC125570
0.8954 High Similarity NPC477698
0.894 High Similarity NPC477702
0.8933 High Similarity NPC273657
0.8933 High Similarity NPC106920
0.8924 High Similarity NPC474043
0.8903 High Similarity NPC56184
0.8903 High Similarity NPC471154
0.8889 High Similarity NPC304821
0.8889 High Similarity NPC311912
0.8889 High Similarity NPC40654
0.8889 High Similarity NPC262804
0.8882 High Similarity NPC212890
0.8875 High Similarity NPC22130
0.8875 High Similarity NPC116838
0.8874 High Similarity NPC475000
0.8874 High Similarity NPC92693
0.8874 High Similarity NPC218841
0.8868 High Similarity NPC470637
0.8867 High Similarity NPC176586
0.8867 High Similarity NPC210354
0.8841 High Similarity NPC178737
0.8839 High Similarity NPC164082
0.8834 High Similarity NPC88557
0.88 High Similarity NPC166137
0.88 High Similarity NPC282291
0.88 High Similarity NPC29599
0.879 High Similarity NPC348849
0.879 High Similarity NPC178195
0.8782 High Similarity NPC476434
0.8774 High Similarity NPC473989
0.8773 High Similarity NPC79322
0.8758 High Similarity NPC33832
0.8758 High Similarity NPC193779
0.8758 High Similarity NPC76687
0.875 High Similarity NPC191158
0.875 High Similarity NPC177644
0.875 High Similarity NPC474770
0.8734 High Similarity NPC234730
0.8734 High Similarity NPC476065
0.8726 High Similarity NPC473236
0.8701 High Similarity NPC116019
0.8696 High Similarity NPC239890
0.8696 High Similarity NPC209411
0.8688 High Similarity NPC215400
0.8688 High Similarity NPC230531
0.8684 High Similarity NPC474288
0.8679 High Similarity NPC478055
0.8671 High Similarity NPC312763
0.8671 High Similarity NPC198461
0.8659 High Similarity NPC215802
0.8659 High Similarity NPC167231
0.8654 High Similarity NPC260781
0.8654 High Similarity NPC469706
0.8654 High Similarity NPC182368
0.8654 High Similarity NPC218041
0.8654 High Similarity NPC145979
0.8654 High Similarity NPC9933
0.8654 High Similarity NPC185955
0.8654 High Similarity NPC225815
0.8654 High Similarity NPC214326
0.8654 High Similarity NPC469707
0.8645 High Similarity NPC325720
0.8645 High Similarity NPC316676
0.8642 High Similarity NPC198796
0.8636 High Similarity NPC154971
0.8636 High Similarity NPC252286
0.8627 High Similarity NPC27159
0.8625 High Similarity NPC143328
0.8625 High Similarity NPC475592
0.8618 High Similarity NPC287124
0.8618 High Similarity NPC52664
0.8614 High Similarity NPC471181
0.8609 High Similarity NPC177868
0.8608 High Similarity NPC61604
0.8608 High Similarity NPC245615
0.8608 High Similarity NPC299706
0.8608 High Similarity NPC115466
0.8598 High Similarity NPC320471
0.8598 High Similarity NPC83049
0.8598 High Similarity NPC118162
0.8591 High Similarity NPC44245
0.8591 High Similarity NPC72796
0.858 High Similarity NPC258322
0.858 High Similarity NPC191352
0.8571 High Similarity NPC223185
0.8562 High Similarity NPC239113
0.8562 High Similarity NPC185071
0.8562 High Similarity NPC29727
0.8562 High Similarity NPC115123
0.8562 High Similarity NPC12728
0.8562 High Similarity NPC473900
0.8554 High Similarity NPC91043
0.8553 High Similarity NPC218092
0.8553 High Similarity NPC246474
0.8553 High Similarity NPC473425
0.8553 High Similarity NPC162851
0.8543 High Similarity NPC114171
0.8543 High Similarity NPC6300
0.8543 High Similarity NPC230124
0.8533 High Similarity NPC11453
0.8516 High Similarity NPC321958
0.8516 High Similarity NPC87295
0.8516 High Similarity NPC3982
0.8516 High Similarity NPC321696
0.8512 High Similarity NPC193377
0.8506 High Similarity NPC73467
0.8506 High Similarity NPC166884
0.8506 High Similarity NPC18211
0.8506 High Similarity NPC121661
0.8506 High Similarity NPC141569
0.8506 High Similarity NPC143092
0.8506 High Similarity NPC87883
0.8506 High Similarity NPC477701
0.8503 High Similarity NPC20114
0.8503 High Similarity NPC474075
0.8503 High Similarity NPC312006
0.8503 High Similarity NPC471921
0.8503 High Similarity NPC114550
0.8503 High Similarity NPC471920
0.8503 High Similarity NPC292712
0.8503 High Similarity NPC471922
0.8503 High Similarity NPC129930
0.85 High Similarity NPC38699
0.8497 Intermediate Similarity NPC253722
0.8497 Intermediate Similarity NPC133934
0.8497 Intermediate Similarity NPC31751
0.8497 Intermediate Similarity NPC184684
0.8497 Intermediate Similarity NPC253481
0.8497 Intermediate Similarity NPC184641
0.8491 Intermediate Similarity NPC53669
0.8491 Intermediate Similarity NPC126405
0.8491 Intermediate Similarity NPC217708
0.8491 Intermediate Similarity NPC24562
0.8491 Intermediate Similarity NPC16791
0.8491 Intermediate Similarity NPC77237
0.8491 Intermediate Similarity NPC297271

  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 NPC181168 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
0.9801 High Similarity NPD6234 Discontinued
0.9539 High Similarity NPD4967 Phase 2
0.9539 High Similarity NPD4965 Approved
0.9539 High Similarity NPD4966 Approved
0.9367 High Similarity NPD7228 Approved
0.9342 High Similarity NPD37 Approved
0.8931 High Similarity NPD7199 Phase 2
0.882 High Similarity NPD7184 Clinical (unspecified phase)
0.8788 High Similarity NPD7240 Approved
0.8743 High Similarity NPD7090 Clinical (unspecified phase)
0.8362 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.8256 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.8217 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.8193 Intermediate Similarity NPD6232 Discontinued
0.8177 Intermediate Similarity NPD7680 Approved
0.8155 Intermediate Similarity NPD7473 Discontinued
0.811 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.8107 Intermediate Similarity NPD3818 Discontinued
0.8063 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7879 Intermediate Similarity NPD1465 Phase 2
0.7849 Intermediate Similarity NPD5844 Phase 1
0.7803 Intermediate Similarity NPD7074 Phase 3
0.7784 Intermediate Similarity NPD3882 Suspended
0.7771 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7746 Intermediate Similarity NPD7054 Approved
0.7737 Intermediate Similarity NPD7827 Phase 1
0.7716 Intermediate Similarity NPD2534 Approved
0.7716 Intermediate Similarity NPD2533 Approved
0.7716 Intermediate Similarity NPD2532 Approved
0.7714 Intermediate Similarity NPD6559 Discontinued
0.7712 Intermediate Similarity NPD3027 Phase 3
0.7711 Intermediate Similarity NPD1934 Approved
0.7709 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7701 Intermediate Similarity NPD7472 Approved
0.7683 Intermediate Similarity NPD1653 Approved
0.7665 Intermediate Similarity NPD2801 Approved
0.7665 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7661 Intermediate Similarity NPD7229 Phase 3
0.7625 Intermediate Similarity NPD6674 Discontinued
0.7619 Intermediate Similarity NPD3817 Phase 2
0.7582 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7578 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7572 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7572 Intermediate Similarity NPD6166 Phase 2
0.7572 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7564 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7564 Intermediate Similarity NPD1613 Approved
0.7564 Intermediate Similarity NPD4060 Phase 1
0.7562 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.756 Intermediate Similarity NPD7819 Suspended
0.7557 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7557 Intermediate Similarity NPD6797 Phase 2
0.7548 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7533 Intermediate Similarity NPD3705 Approved
0.7532 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7514 Intermediate Similarity NPD7251 Discontinued
0.7514 Intermediate Similarity NPD7685 Pre-registration
0.7485 Intermediate Similarity NPD7028 Phase 2
0.7472 Intermediate Similarity NPD7808 Phase 3
0.7469 Intermediate Similarity NPD3750 Approved
0.7456 Intermediate Similarity NPD8455 Phase 2
0.7452 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7452 Intermediate Similarity NPD3620 Phase 2
0.7442 Intermediate Similarity NPD5494 Approved
0.7438 Intermediate Similarity NPD6100 Approved
0.7438 Intermediate Similarity NPD6099 Approved
0.7436 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7432 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.743 Intermediate Similarity NPD8312 Approved
0.743 Intermediate Similarity NPD8313 Approved
0.7427 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7427 Intermediate Similarity NPD7075 Discontinued
0.7423 Intermediate Similarity NPD6190 Approved
0.7419 Intermediate Similarity NPD4908 Phase 1
0.7405 Intermediate Similarity NPD230 Phase 1
0.7405 Intermediate Similarity NPD6355 Discontinued
0.7399 Intermediate Similarity NPD8127 Discontinued
0.7394 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7391 Intermediate Similarity NPD7266 Discontinued
0.7362 Intermediate Similarity NPD8166 Discontinued
0.7362 Intermediate Similarity NPD4110 Phase 3
0.7362 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.7356 Intermediate Similarity NPD3787 Discontinued
0.7333 Intermediate Similarity NPD1511 Approved
0.7329 Intermediate Similarity NPD2438 Suspended
0.7325 Intermediate Similarity NPD6798 Discontinued
0.7321 Intermediate Similarity NPD7458 Discontinued
0.7299 Intermediate Similarity NPD6959 Discontinued
0.7278 Intermediate Similarity NPD4380 Phase 2
0.7273 Intermediate Similarity NPD1283 Approved
0.7267 Intermediate Similarity NPD7768 Phase 2
0.7261 Intermediate Similarity NPD4625 Phase 3
0.7251 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7247 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7246 Intermediate Similarity NPD1512 Approved
0.7235 Intermediate Similarity NPD7411 Suspended
0.7235 Intermediate Similarity NPD7615 Clinical (unspecified phase)
0.7225 Intermediate Similarity NPD3749 Approved
0.7216 Intermediate Similarity NPD8151 Discontinued
0.7215 Intermediate Similarity NPD3764 Approved
0.7209 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD6801 Discontinued
0.7191 Intermediate Similarity NPD3751 Discontinued
0.719 Intermediate Similarity NPD1610 Phase 2
0.7186 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7178 Intermediate Similarity NPD5763 Approved
0.7178 Intermediate Similarity NPD5762 Approved
0.7176 Intermediate Similarity NPD6599 Discontinued
0.7173 Intermediate Similarity NPD5006 Approved
0.7173 Intermediate Similarity NPD5005 Approved
0.717 Intermediate Similarity NPD6663 Approved
0.716 Intermediate Similarity NPD3748 Approved
0.7159 Intermediate Similarity NPD5710 Approved
0.7159 Intermediate Similarity NPD5711 Approved
0.7152 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7152 Intermediate Similarity NPD4628 Phase 3
0.7151 Intermediate Similarity NPD7296 Approved
0.7134 Intermediate Similarity NPD3018 Phase 2
0.7126 Intermediate Similarity NPD6799 Approved
0.7125 Intermediate Similarity NPD2979 Phase 3
0.7118 Intermediate Similarity NPD3226 Approved
0.7118 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7117 Intermediate Similarity NPD2935 Discontinued
0.7115 Intermediate Similarity NPD2797 Approved
0.711 Intermediate Similarity NPD5402 Approved
0.7108 Intermediate Similarity NPD5084 Clinical (unspecified phase)
0.7107 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7099 Intermediate Similarity NPD7097 Phase 1
0.7097 Intermediate Similarity NPD4749 Approved
0.7097 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD919 Approved
0.7083 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7079 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7078 Intermediate Similarity NPD1281 Approved
0.7073 Intermediate Similarity NPD6005 Phase 3
0.7073 Intermediate Similarity NPD6003 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD6002 Phase 3
0.7073 Intermediate Similarity NPD6004 Phase 3
0.7073 Intermediate Similarity NPD6006 Clinical (unspecified phase)
0.707 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7067 Intermediate Similarity NPD6723 Discontinued
0.7063 Intermediate Similarity NPD6233 Phase 2
0.7063 Intermediate Similarity NPD8032 Phase 2
0.7055 Intermediate Similarity NPD1510 Phase 2
0.7053 Intermediate Similarity NPD4420 Approved
0.7048 Intermediate Similarity NPD7003 Approved
0.7047 Intermediate Similarity NPD7435 Discontinued
0.7045 Intermediate Similarity NPD6746 Phase 2
0.7044 Intermediate Similarity NPD7095 Approved
0.7041 Intermediate Similarity NPD6273 Approved
0.7032 Intermediate Similarity NPD1608 Approved
0.7025 Intermediate Similarity NPD5736 Approved
0.7022 Intermediate Similarity NPD3926 Phase 2
0.7019 Intermediate Similarity NPD4140 Approved
0.7012 Intermediate Similarity NPD1551 Phase 2
0.7 Intermediate Similarity NPD5403 Approved
0.7 Intermediate Similarity NPD1699 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD3268 Approved
0.6987 Remote Similarity NPD2982 Phase 2
0.6987 Remote Similarity NPD2983 Phase 2
0.6982 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6979 Remote Similarity NPD6778 Approved
0.6979 Remote Similarity NPD6776 Approved
0.6979 Remote Similarity NPD6782 Approved
0.6979 Remote Similarity NPD6779 Approved
0.6979 Remote Similarity NPD6780 Approved
0.6979 Remote Similarity NPD6781 Approved
0.6979 Remote Similarity NPD6777 Approved
0.6975 Remote Similarity NPD1933 Approved
0.697 Remote Similarity NPD1552 Clinical (unspecified phase)
0.697 Remote Similarity NPD1550 Clinical (unspecified phase)
0.6951 Remote Similarity NPD1509 Clinical (unspecified phase)
0.6951 Remote Similarity NPD7033 Discontinued
0.6948 Remote Similarity NPD4626 Approved
0.6943 Remote Similarity NPD2493 Approved
0.6943 Remote Similarity NPD2494 Approved
0.6941 Remote Similarity NPD1940 Clinical (unspecified phase)
0.6937 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6935 Remote Similarity NPD8434 Phase 2
0.6933 Remote Similarity NPD5283 Phase 1
0.6933 Remote Similarity NPD1607 Approved
0.6928 Remote Similarity NPD1548 Phase 1
0.6928 Remote Similarity NPD1549 Phase 2
0.6927 Remote Similarity NPD5242 Approved
0.6923 Remote Similarity NPD2981 Phase 2
0.6923 Remote Similarity NPD4582 Approved
0.6923 Remote Similarity NPD4583 Approved
0.6923 Remote Similarity NPD4357 Discontinued
0.6918 Remote Similarity NPD2861 Phase 2
0.6915 Remote Similarity NPD2488 Approved
0.6915 Remote Similarity NPD2490 Approved
0.6914 Remote Similarity NPD1240 Approved
0.6914 Remote Similarity NPD943 Approved
0.6909 Remote Similarity NPD4476 Approved
0.6909 Remote Similarity NPD2531 Phase 2
0.6909 Remote Similarity NPD4477 Approved
0.6907 Remote Similarity NPD6823 Phase 2
0.6902 Remote Similarity NPD7549 Discontinued
0.689 Remote Similarity NPD4978 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