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ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC312092

*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
NPT165 Cell Line HeLa Homo sapiens Inhibition < 50.0 % PMID[502548]
NPT832 Individual Protein Kinesin-like protein 1 Homo sapiens IC50 = 4600.0 nM PMID[502548]

☑ 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 NPC312092 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
0.9542 High Similarity NPC473930
0.9237 High Similarity NPC473762
0.9173 High Similarity NPC475450
0.9167 High Similarity NPC473587
0.9098 High Similarity NPC475428
0.9084 High Similarity NPC250361
0.903 High Similarity NPC179365
0.8944 High Similarity NPC477134
0.8784 High Similarity NPC44773
0.8784 High Similarity NPC215584
0.869 High Similarity NPC33421
0.8636 High Similarity NPC41174
0.854 High Similarity NPC22079
0.8467 Intermediate Similarity NPC41257
0.84 Intermediate Similarity NPC286427
0.8392 Intermediate Similarity NPC284635
0.8344 Intermediate Similarity NPC56765
0.8344 Intermediate Similarity NPC206819
0.8344 Intermediate Similarity NPC318065
0.8298 Intermediate Similarity NPC198988
0.8239 Intermediate Similarity NPC325252
0.8235 Intermediate Similarity NPC122718
0.8231 Intermediate Similarity NPC288838
0.8212 Intermediate Similarity NPC184476
0.8195 Intermediate Similarity NPC162689
0.8195 Intermediate Similarity NPC54102
0.8194 Intermediate Similarity NPC88097
0.8182 Intermediate Similarity NPC90723
0.8182 Intermediate Similarity NPC162799
0.8138 Intermediate Similarity NPC2949
0.8138 Intermediate Similarity NPC115611
0.8138 Intermediate Similarity NPC59084
0.8112 Intermediate Similarity NPC29886
0.8112 Intermediate Similarity NPC261195
0.8112 Intermediate Similarity NPC218268
0.8112 Intermediate Similarity NPC96102
0.8082 Intermediate Similarity NPC63157
0.8082 Intermediate Similarity NPC473868
0.8079 Intermediate Similarity NPC325903
0.8067 Intermediate Similarity NPC53947
0.8056 Intermediate Similarity NPC84911
0.8056 Intermediate Similarity NPC105127
0.8054 Intermediate Similarity NPC21605
0.8039 Intermediate Similarity NPC216643
0.8014 Intermediate Similarity NPC469761
0.8014 Intermediate Similarity NPC469784
0.8014 Intermediate Similarity NPC469779
0.8014 Intermediate Similarity NPC469780
0.8014 Intermediate Similarity NPC469767
0.8014 Intermediate Similarity NPC469783
0.8014 Intermediate Similarity NPC469768
0.8 Intermediate Similarity NPC169433
0.8 Intermediate Similarity NPC124005
0.7973 Intermediate Similarity NPC242556
0.7959 Intermediate Similarity NPC469766
0.7958 Intermediate Similarity NPC82295
0.7949 Intermediate Similarity NPC472587
0.7945 Intermediate Similarity NPC110126
0.7945 Intermediate Similarity NPC73767
0.7941 Intermediate Similarity NPC215519
0.7931 Intermediate Similarity NPC125746
0.791 Intermediate Similarity NPC148140
0.7891 Intermediate Similarity NPC279081
0.7867 Intermediate Similarity NPC63545
0.7862 Intermediate Similarity NPC194411
0.7852 Intermediate Similarity NPC81561
0.7821 Intermediate Similarity NPC229173
0.7815 Intermediate Similarity NPC201380
0.7815 Intermediate Similarity NPC469811
0.7815 Intermediate Similarity NPC179787
0.7806 Intermediate Similarity NPC76982
0.78 Intermediate Similarity NPC204141
0.78 Intermediate Similarity NPC470440
0.7792 Intermediate Similarity NPC38736
0.7785 Intermediate Similarity NPC190296
0.777 Intermediate Similarity NPC230002
0.7763 Intermediate Similarity NPC321911
0.7763 Intermediate Similarity NPC37548
0.7763 Intermediate Similarity NPC187951
0.7756 Intermediate Similarity NPC92796
0.7756 Intermediate Similarity NPC474791
0.7756 Intermediate Similarity NPC221786
0.7756 Intermediate Similarity NPC474880
0.7756 Intermediate Similarity NPC135141
0.7756 Intermediate Similarity NPC475990
0.775 Intermediate Similarity NPC280548
0.7748 Intermediate Similarity NPC143872
0.7748 Intermediate Similarity NPC129042
0.7722 Intermediate Similarity NPC317105
0.7716 Intermediate Similarity NPC37423
0.7716 Intermediate Similarity NPC275305
0.7688 Intermediate Similarity NPC154293
0.7683 Intermediate Similarity NPC176199
0.7683 Intermediate Similarity NPC215795
0.7682 Intermediate Similarity NPC159856
0.7682 Intermediate Similarity NPC314372
0.7662 Intermediate Similarity NPC470233
0.7654 Intermediate Similarity NPC97525
0.7647 Intermediate Similarity NPC2272
0.7628 Intermediate Similarity NPC51054
0.7622 Intermediate Similarity NPC68354
0.7616 Intermediate Similarity NPC195314
0.7613 Intermediate Similarity NPC200743
0.7597 Intermediate Similarity NPC24678
0.7597 Intermediate Similarity NPC105818
0.7597 Intermediate Similarity NPC148592
0.7595 Intermediate Similarity NPC473320
0.7582 Intermediate Similarity NPC471957
0.7564 Intermediate Similarity NPC470507
0.7564 Intermediate Similarity NPC471458
0.756 Intermediate Similarity NPC476319
0.7557 Intermediate Similarity NPC79618
0.7547 Intermediate Similarity NPC16667
0.7545 Intermediate Similarity NPC19679
0.7532 Intermediate Similarity NPC6436
0.7531 Intermediate Similarity NPC474897
0.7529 Intermediate Similarity NPC128751
0.7516 Intermediate Similarity NPC285469
0.7514 Intermediate Similarity NPC181502
0.7514 Intermediate Similarity NPC85066
0.75 Intermediate Similarity NPC469786
0.75 Intermediate Similarity NPC25008
0.75 Intermediate Similarity NPC73952
0.75 Intermediate Similarity NPC259644
0.75 Intermediate Similarity NPC271734
0.75 Intermediate Similarity NPC469763
0.75 Intermediate Similarity NPC469765
0.75 Intermediate Similarity NPC469760
0.7485 Intermediate Similarity NPC106833
0.7485 Intermediate Similarity NPC469497
0.7484 Intermediate Similarity NPC122141
0.747 Intermediate Similarity NPC6093
0.7469 Intermediate Similarity NPC63751
0.7469 Intermediate Similarity NPC201700
0.7468 Intermediate Similarity NPC299594
0.7468 Intermediate Similarity NPC236711
0.7452 Intermediate Similarity NPC476219
0.7452 Intermediate Similarity NPC212376
0.7452 Intermediate Similarity NPC80597
0.7452 Intermediate Similarity NPC70922
0.7452 Intermediate Similarity NPC211572
0.7452 Intermediate Similarity NPC75540
0.7452 Intermediate Similarity NPC207726
0.745 Intermediate Similarity NPC314102
0.745 Intermediate Similarity NPC251722
0.7438 Intermediate Similarity NPC470203
0.7436 Intermediate Similarity NPC470823
0.7436 Intermediate Similarity NPC216713
0.7425 Intermediate Similarity NPC198339
0.7425 Intermediate Similarity NPC300688
0.741 Intermediate Similarity NPC151939
0.7405 Intermediate Similarity NPC469785
0.7405 Intermediate Similarity NPC141353
0.7397 Intermediate Similarity NPC282398
0.7391 Intermediate Similarity NPC8104
0.7391 Intermediate Similarity NPC271797
0.7391 Intermediate Similarity NPC21174
0.7389 Intermediate Similarity NPC141926
0.7389 Intermediate Similarity NPC200214
0.7381 Intermediate Similarity NPC302191
0.7375 Intermediate Similarity NPC470204
0.7358 Intermediate Similarity NPC469762
0.7353 Intermediate Similarity NPC473189
0.7351 Intermediate Similarity NPC104483
0.7349 Intermediate Similarity NPC280852
0.7346 Intermediate Similarity NPC71132
0.7342 Intermediate Similarity NPC34844
0.7342 Intermediate Similarity NPC476297
0.7333 Intermediate Similarity NPC477611
0.7333 Intermediate Similarity NPC150259
0.7326 Intermediate Similarity NPC246700
0.732 Intermediate Similarity NPC20144
0.7312 Intermediate Similarity NPC67056
0.7305 Intermediate Similarity NPC59269
0.7299 Intermediate Similarity NPC316359
0.7299 Intermediate Similarity NPC316018
0.7299 Intermediate Similarity NPC315617
0.7299 Intermediate Similarity NPC314058
0.7294 Intermediate Similarity NPC165201
0.7293 Intermediate Similarity NPC434
0.729 Intermediate Similarity NPC316069
0.7289 Intermediate Similarity NPC329688
0.7289 Intermediate Similarity NPC189812
0.7283 Intermediate Similarity NPC95783
0.7278 Intermediate Similarity NPC232798
0.7278 Intermediate Similarity NPC161108
0.7273 Intermediate Similarity NPC46358
0.7273 Intermediate Similarity NPC6982
0.7267 Intermediate Similarity NPC279918
0.7256 Intermediate Similarity NPC317430
0.7244 Intermediate Similarity NPC114209
0.7241 Intermediate Similarity NPC476140
0.7239 Intermediate Similarity NPC302790
0.7239 Intermediate Similarity NPC115232
0.7239 Intermediate Similarity NPC274229
0.7235 Intermediate Similarity NPC470205
0.7235 Intermediate Similarity NPC117027
0.7229 Intermediate Similarity NPC313791
0.7229 Intermediate Similarity NPC34508
0.7222 Intermediate Similarity NPC282231

  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 NPC312092 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
0.9275 High Similarity NPD5254 Discontinued
0.8978 High Similarity NPD1262 Discovery
0.8652 High Similarity NPD3943 Clinical (unspecified phase)
0.8561 High Similarity NPD4880 Discontinued
0.8421 Intermediate Similarity NPD3323 Discontinued
0.8188 Intermediate Similarity NPD4463 Approved
0.8188 Intermediate Similarity NPD4462 Approved
0.8129 Intermediate Similarity NPD5744 Clinical (unspecified phase)
0.8121 Intermediate Similarity NPD4374 Clinical (unspecified phase)
0.8117 Intermediate Similarity NPD1853 Clinical (unspecified phase)
0.8112 Intermediate Similarity NPD198 Clinical (unspecified phase)
0.8108 Intermediate Similarity NPD1528 Clinical (unspecified phase)
0.8027 Intermediate Similarity NPD4637 Clinical (unspecified phase)
0.8025 Intermediate Similarity NPD5021 Discontinued
0.8 Intermediate Similarity NPD3100 Discontinued
0.7987 Intermediate Similarity NPD1683 Approved
0.7972 Intermediate Similarity NPD3385 Approved
0.7959 Intermediate Similarity NPD1722 Approved
0.7945 Intermediate Similarity NPD786 Approved
0.7943 Intermediate Similarity NPD947 Approved
0.7931 Intermediate Similarity NPD6554 Approved
0.7931 Intermediate Similarity NPD45 Approved
0.7925 Intermediate Similarity NPD3610 Approved
0.7925 Intermediate Similarity NPD3609 Approved
0.7875 Intermediate Similarity NPD4112 Clinical (unspecified phase)
0.7843 Intermediate Similarity NPD2837 Discontinued
0.784 Intermediate Similarity NPD6203 Clinical (unspecified phase)
0.7829 Intermediate Similarity NPD2172 Phase 1
0.773 Intermediate Similarity NPD4181 Approved
0.7716 Intermediate Similarity NPD4128 Approved
0.7708 Intermediate Similarity NPD1251 Discontinued
0.7692 Intermediate Similarity NPD3654 Approved
0.7679 Intermediate Similarity NPD8431 Approved
0.7669 Intermediate Similarity NPD4075 Phase 2
0.7622 Intermediate Similarity NPD3505 Approved
0.7622 Intermediate Similarity NPD3506 Approved
0.7619 Intermediate Similarity NPD1256 Approved
0.7619 Intermediate Similarity NPD1255 Approved
0.7619 Intermediate Similarity NPD1253 Approved
0.7619 Intermediate Similarity NPD1254 Approved
0.7578 Intermediate Similarity NPD5069 Clinical (unspecified phase)
0.7578 Intermediate Similarity NPD4779 Clinical (unspecified phase)
0.7576 Intermediate Similarity NPD4079 Approved
0.7576 Intermediate Similarity NPD4076 Approved
0.7545 Intermediate Similarity NPD3320 Approved
0.7545 Intermediate Similarity NPD3318 Approved
0.7545 Intermediate Similarity NPD3319 Phase 1
0.7516 Intermediate Similarity NPD2150 Discontinued
0.7485 Intermediate Similarity NPD5145 Clinical (unspecified phase)
0.7485 Intermediate Similarity NPD1895 Discontinued
0.7484 Intermediate Similarity NPD3835 Phase 3
0.7484 Intermediate Similarity NPD3833 Phase 3
0.747 Intermediate Similarity NPD6448 Phase 1
0.7468 Intermediate Similarity NPD4547 Phase 3
0.7438 Intermediate Similarity NPD972 Clinical (unspecified phase)
0.7438 Intermediate Similarity NPD5315 Discontinued
0.7423 Intermediate Similarity NPD1325 Approved
0.7423 Intermediate Similarity NPD1326 Approved
0.7405 Intermediate Similarity NPD2748 Clinical (unspecified phase)
0.7405 Intermediate Similarity NPD2580 Discontinued
0.7396 Intermediate Similarity NPD3607 Clinical (unspecified phase)
0.7394 Intermediate Similarity NPD3799 Suspended
0.7375 Intermediate Similarity NPD1404 Approved
0.7375 Intermediate Similarity NPD1403 Approved
0.7368 Intermediate Similarity NPD3486 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD1592 Phase 3
0.7362 Intermediate Similarity NPD2641 Approved
0.7362 Intermediate Similarity NPD2640 Approved
0.7321 Intermediate Similarity NPD8464 Clinical (unspecified phase)
0.7321 Intermediate Similarity NPD702 Clinical (unspecified phase)
0.7321 Intermediate Similarity NPD5473 Discontinued
0.7321 Intermediate Similarity NPD6277 Clinical (unspecified phase)
0.7301 Intermediate Similarity NPD2642 Approved
0.7301 Intermediate Similarity NPD2639 Approved
0.7289 Intermediate Similarity NPD5065 Approved
0.7279 Intermediate Similarity NPD3475 Approved
0.7279 Intermediate Similarity NPD3476 Approved
0.7273 Intermediate Similarity NPD6828 Phase 2
0.7273 Intermediate Similarity NPD6827 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD1918 Clinical (unspecified phase)
0.7267 Intermediate Similarity NPD3961 Discontinued
0.7256 Intermediate Similarity NPD2185 Clinical (unspecified phase)
0.7251 Intermediate Similarity NPD6610 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD6630 Clinical (unspecified phase)
0.7239 Intermediate Similarity NPD4550 Clinical (unspecified phase)
0.7237 Intermediate Similarity NPD680 Discontinued
0.7175 Intermediate Similarity NPD2960 Clinical (unspecified phase)
0.7161 Intermediate Similarity NPD3401 Clinical (unspecified phase)
0.7161 Intermediate Similarity NPD4509 Discontinued
0.7152 Intermediate Similarity NPD4638 Approved
0.7152 Intermediate Similarity NPD4639 Approved
0.7152 Intermediate Similarity NPD4640 Approved
0.7143 Intermediate Similarity NPD6375 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD4326 Phase 2
0.7135 Intermediate Similarity NPD5106 Approved
0.7135 Intermediate Similarity NPD5105 Approved
0.7125 Intermediate Similarity NPD977 Approved
0.7125 Intermediate Similarity NPD975 Approved
0.7125 Intermediate Similarity NPD976 Approved
0.7118 Intermediate Similarity NPD6595 Phase 3
0.711 Intermediate Similarity NPD4426 Clinical (unspecified phase)
0.7108 Intermediate Similarity NPD5436 Phase 1
0.7107 Intermediate Similarity NPD6476 Clinical (unspecified phase)
0.7107 Intermediate Similarity NPD6158 Phase 2
0.7097 Intermediate Similarity NPD2006 Phase 2
0.7097 Intermediate Similarity NPD4047 Discontinued
0.7089 Intermediate Similarity NPD2430 Phase 2
0.7075 Intermediate Similarity NPD991 Phase 2
0.7075 Intermediate Similarity NPD992 Clinical (unspecified phase)
0.7069 Intermediate Similarity NPD2310 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD8386 Phase 2
0.7041 Intermediate Similarity NPD4332 Phase 3
0.7039 Intermediate Similarity NPD6664 Approved
0.7032 Intermediate Similarity NPD3834 Clinical (unspecified phase)
0.7029 Intermediate Similarity NPD1534 Approved
0.702 Intermediate Similarity NPD4029 Approved
0.702 Intermediate Similarity NPD3942 Approved
0.702 Intermediate Similarity NPD3944 Approved
0.702 Intermediate Similarity NPD4030 Approved
0.702 Intermediate Similarity NPD4028 Approved
0.7006 Intermediate Similarity NPD4184 Clinical (unspecified phase)
0.7006 Intermediate Similarity NPD5412 Discontinued
0.7 Intermediate Similarity NPD2882 Phase 1
0.7 Intermediate Similarity NPD2144 Approved
0.7 Intermediate Similarity NPD4398 Clinical (unspecified phase)
0.6988 Remote Similarity NPD2392 Clinical (unspecified phase)
0.6981 Remote Similarity NPD5538 Clinical (unspecified phase)
0.6978 Remote Similarity NPD4511 Phase 1
0.6971 Remote Similarity NPD6141 Clinical (unspecified phase)
0.6966 Remote Similarity NPD1561 Phase 2
0.6964 Remote Similarity NPD5934 Clinical (unspecified phase)
0.6963 Remote Similarity NPD990 Approved
0.6963 Remote Similarity NPD993 Approved
0.6959 Remote Similarity NPD2119 Approved
0.6959 Remote Similarity NPD2118 Approved
0.6949 Remote Similarity NPD5912 Clinical (unspecified phase)
0.6949 Remote Similarity NPD5913 Phase 3
0.6949 Remote Similarity NPD6180 Clinical (unspecified phase)
0.6933 Remote Similarity NPD2330 Approved
0.6933 Remote Similarity NPD1192 Clinical (unspecified phase)
0.6914 Remote Similarity NPD6217 Discontinued
0.6914 Remote Similarity NPD6285 Phase 2
0.6889 Remote Similarity NPD6278 Clinical (unspecified phase)
0.6889 Remote Similarity NPD6449 Clinical (unspecified phase)
0.6885 Remote Similarity NPD6145 Phase 1
0.6879 Remote Similarity NPD1707 Approved
0.6879 Remote Similarity NPD3038 Discontinued
0.6879 Remote Similarity NPD4399 Phase 2
0.6879 Remote Similarity NPD2007 Clinical (unspecified phase)
0.6879 Remote Similarity NPD1708 Approved
0.6878 Remote Similarity NPD7454 Approved
0.6878 Remote Similarity NPD7455 Approved
0.6875 Remote Similarity NPD5590 Clinical (unspecified phase)
0.6857 Remote Similarity NPD4298 Clinical (unspecified phase)
0.6849 Remote Similarity NPD5787 Discontinued
0.6845 Remote Similarity NPD2390 Clinical (unspecified phase)
0.6839 Remote Similarity NPD1332 Clinical (unspecified phase)
0.6828 Remote Similarity NPD4811 Discontinued
0.6818 Remote Similarity NPD5809 Phase 3
0.6815 Remote Similarity NPD5020 Approved
0.681 Remote Similarity NPD1597 Phase 1
0.68 Remote Similarity NPD7564 Discontinued
0.6798 Remote Similarity NPD6281 Approved
0.6789 Remote Similarity NPD8093 Discontinued
0.6788 Remote Similarity NPD1554 Clinical (unspecified phase)
0.6784 Remote Similarity NPD482 Approved
0.6782 Remote Similarity NPD4649 Clinical (unspecified phase)
0.6782 Remote Similarity NPD5806 Clinical (unspecified phase)
0.6768 Remote Similarity NPD2927 Phase 3
0.6766 Remote Similarity NPD5140 Approved
0.6766 Remote Similarity NPD5138 Approved
0.6763 Remote Similarity NPD5730 Phase 2
0.6763 Remote Similarity NPD40 Phase 2
0.676 Remote Similarity NPD7709 Discontinued
0.6758 Remote Similarity NPD7948 Phase 1
0.6754 Remote Similarity NPD8094 Discontinued
0.6748 Remote Similarity NPD3339 Approved
0.6744 Remote Similarity NPD749 Clinical (unspecified phase)
0.6743 Remote Similarity NPD5728 Clinical (unspecified phase)
0.6742 Remote Similarity NPD8110 Clinical (unspecified phase)
0.674 Remote Similarity NPD7024 Clinical (unspecified phase)
0.6739 Remote Similarity NPD8248 Clinical (unspecified phase)
0.6727 Remote Similarity NPD2865 Clinical (unspecified phase)
0.6727 Remote Similarity NPD1647 Phase 1
0.6727 Remote Similarity NPD1648 Phase 1
0.6726 Remote Similarity NPD2720 Phase 1
0.6726 Remote Similarity NPD2719 Clinical (unspecified phase)
0.6707 Remote Similarity NPD2385 Clinical (unspecified phase)
0.6707 Remote Similarity NPD2165 Phase 1
0.6705 Remote Similarity NPD4512 Phase 1
0.6704 Remote Similarity NPD4499 Approved
0.6686 Remote Similarity NPD6492 Phase 2
0.6686 Remote Similarity NPD1248 Discontinued
0.6685 Remote Similarity NPD5575 Clinical (unspecified phase)
0.6684 Remote Similarity NPD7998 Clinical (unspecified phase)
0.6667 Remote Similarity NPD9583 Approved
0.6667 Remote Similarity NPD473 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6975 Discontinued
0.6667 Remote Similarity NPD3112 Approved
0.6667 Remote Similarity NPD3115 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