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: NPC276699

*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
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens IC50 = 14000.0 nM PMID[507552]
NPT240 Individual Protein Cytochrome P450 2A6 Homo sapiens IC50 = 5300.0 nM PMID[507553]
NPT1420 Individual Protein Cytochrome P450 2A5 Mus musculus IC50 = 4000.0 nM PMID[507553]
NPT1530 Protein Family Serotonin (5-HT) receptor Rattus norvegicus Kd = 3090.3 nM PMID[507551]
NPT976 Individual Protein Trace amine-associated receptor 1 Homo sapiens EC50 = 4380.0 nM PMID[507554]
NPT976 Individual Protein Trace amine-associated receptor 1 Homo sapiens Emax = 96.0 % PMID[507554]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition = -10.1 % PMID[507555]
NPT747 Organism Acinetobacter baumannii Acinetobacter baumannii Inhibition = 23.83 % PMID[507555]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition = 16.57 % PMID[507555]
NPT2 Others Unspecified Percent Effect = 23.26 % PMID[507556]
NPT2 Others Unspecified Percent Effect = 10.49 % PMID[507556]
NPT2 Others Unspecified Percent Effect = 21.82 % PMID[507556]

☑ 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 NPC276699 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
0.9718 High Similarity NPC290638
0.942 High Similarity NPC229235
0.9296 High Similarity NPC122327
0.9296 High Similarity NPC112609
0.9296 High Similarity NPC113000
0.9041 High Similarity NPC139658
0.8919 High Similarity NPC325662
0.8919 High Similarity NPC98269
0.8611 High Similarity NPC219246
0.8312 Intermediate Similarity NPC12857
0.8261 Intermediate Similarity NPC248705
0.8261 Intermediate Similarity NPC54368
0.825 Intermediate Similarity NPC119677
0.8133 Intermediate Similarity NPC244738
0.8072 Intermediate Similarity NPC60408
0.8028 Intermediate Similarity NPC88566
0.7971 Intermediate Similarity NPC8235
0.7927 Intermediate Similarity NPC169016
0.7922 Intermediate Similarity NPC98976
0.7917 Intermediate Similarity NPC198023
0.7826 Intermediate Similarity NPC120441
0.7826 Intermediate Similarity NPC65873
0.7826 Intermediate Similarity NPC300345
0.7826 Intermediate Similarity NPC212114
0.7821 Intermediate Similarity NPC271642
0.7808 Intermediate Similarity NPC178527
0.7746 Intermediate Similarity NPC210849
0.7746 Intermediate Similarity NPC150196
0.7746 Intermediate Similarity NPC135924
0.7738 Intermediate Similarity NPC258046
0.7711 Intermediate Similarity NPC133162
0.7703 Intermediate Similarity NPC6107
0.7703 Intermediate Similarity NPC267443
0.7681 Intermediate Similarity NPC269586
0.7681 Intermediate Similarity NPC198841
0.7639 Intermediate Similarity NPC29680
0.7606 Intermediate Similarity NPC147062
0.7595 Intermediate Similarity NPC110264
0.7568 Intermediate Similarity NPC289915
0.7568 Intermediate Similarity NPC113837
0.7564 Intermediate Similarity NPC299134
0.7561 Intermediate Similarity NPC231986
0.7536 Intermediate Similarity NPC277704
0.7536 Intermediate Similarity NPC149436
0.7534 Intermediate Similarity NPC50266
0.75 Intermediate Similarity NPC310758
0.75 Intermediate Similarity NPC238023
0.75 Intermediate Similarity NPC246588
0.7465 Intermediate Similarity NPC64270
0.7432 Intermediate Similarity NPC32312
0.7432 Intermediate Similarity NPC155172
0.7381 Intermediate Similarity NPC104070
0.7381 Intermediate Similarity NPC474088
0.7361 Intermediate Similarity NPC169110
0.7356 Intermediate Similarity NPC30445
0.7333 Intermediate Similarity NPC291070
0.7333 Intermediate Similarity NPC469330
0.7333 Intermediate Similarity NPC246757
0.7308 Intermediate Similarity NPC39799
0.7308 Intermediate Similarity NPC193578
0.7308 Intermediate Similarity NPC280135
0.7308 Intermediate Similarity NPC1008
0.7308 Intermediate Similarity NPC87099
0.7308 Intermediate Similarity NPC158028
0.7308 Intermediate Similarity NPC135433
0.7308 Intermediate Similarity NPC226999
0.7297 Intermediate Similarity NPC113670
0.7297 Intermediate Similarity NPC45756
0.7273 Intermediate Similarity NPC200936
0.7253 Intermediate Similarity NPC329430
0.7222 Intermediate Similarity NPC36357
0.7222 Intermediate Similarity NPC114327
0.7215 Intermediate Similarity NPC54269
0.7162 Intermediate Similarity NPC66517
0.7162 Intermediate Similarity NPC22786
0.7162 Intermediate Similarity NPC71009
0.7159 Intermediate Similarity NPC111233
0.7143 Intermediate Similarity NPC7067
0.7079 Intermediate Similarity NPC176858
0.7067 Intermediate Similarity NPC21211
0.7065 Intermediate Similarity NPC20142
0.7065 Intermediate Similarity NPC215351
0.7051 Intermediate Similarity NPC139416
0.7051 Intermediate Similarity NPC246822
0.7051 Intermediate Similarity NPC213570
0.7045 Intermediate Similarity NPC473031
0.7037 Intermediate Similarity NPC307195
0.7021 Intermediate Similarity NPC290515
0.7021 Intermediate Similarity NPC303611
0.7021 Intermediate Similarity NPC164514
0.7021 Intermediate Similarity NPC108606
0.7021 Intermediate Similarity NPC226096
0.7 Intermediate Similarity NPC191444
0.6989 Remote Similarity NPC471319
0.6989 Remote Similarity NPC471320
0.6974 Remote Similarity NPC291066
0.6966 Remote Similarity NPC12429
0.6962 Remote Similarity NPC72670
0.6933 Remote Similarity NPC200745
0.6932 Remote Similarity NPC203076
0.6923 Remote Similarity NPC470926
0.6915 Remote Similarity NPC10781
0.6915 Remote Similarity NPC122493
0.6915 Remote Similarity NPC293628
0.6914 Remote Similarity NPC258492
0.6914 Remote Similarity NPC96835
0.6889 Remote Similarity NPC470877
0.6875 Remote Similarity NPC121708
0.6875 Remote Similarity NPC125144
0.6867 Remote Similarity NPC249018
0.6867 Remote Similarity NPC3190
0.686 Remote Similarity NPC14326
0.6854 Remote Similarity NPC262295
0.6854 Remote Similarity NPC471638
0.6835 Remote Similarity NPC473206
0.6824 Remote Similarity NPC475573
0.6824 Remote Similarity NPC192623
0.6824 Remote Similarity NPC475289
0.6813 Remote Similarity NPC121872
0.6813 Remote Similarity NPC74936
0.6813 Remote Similarity NPC159178
0.6813 Remote Similarity NPC471307
0.6813 Remote Similarity NPC78041
0.6813 Remote Similarity NPC209764
0.6813 Remote Similarity NPC316108
0.6813 Remote Similarity NPC141139
0.6804 Remote Similarity NPC327226
0.68 Remote Similarity NPC45255
0.6795 Remote Similarity NPC52330
0.679 Remote Similarity NPC212463
0.6786 Remote Similarity NPC103488
0.6774 Remote Similarity NPC322040
0.6771 Remote Similarity NPC125732
0.6753 Remote Similarity NPC264470
0.675 Remote Similarity NPC251490
0.675 Remote Similarity NPC263385
0.6747 Remote Similarity NPC35599
0.6739 Remote Similarity NPC245259
0.6737 Remote Similarity NPC324569
0.6709 Remote Similarity NPC311343
0.6709 Remote Similarity NPC22760
0.6706 Remote Similarity NPC159661
0.6703 Remote Similarity NPC173991
0.6702 Remote Similarity NPC108339
0.6667 Remote Similarity NPC147578
0.6667 Remote Similarity NPC108800
0.6667 Remote Similarity NPC226778
0.6667 Remote Similarity NPC147000
0.6667 Remote Similarity NPC150254
0.6667 Remote Similarity NPC36440
0.6667 Remote Similarity NPC473661
0.6667 Remote Similarity NPC74458
0.6667 Remote Similarity NPC304761
0.6629 Remote Similarity NPC3210
0.6628 Remote Similarity NPC285716
0.6628 Remote Similarity NPC309279
0.6628 Remote Similarity NPC315216
0.6628 Remote Similarity NPC17408
0.6628 Remote Similarity NPC157055
0.6627 Remote Similarity NPC189371
0.6625 Remote Similarity NPC297358
0.6625 Remote Similarity NPC98880
0.66 Remote Similarity NPC42383
0.66 Remote Similarity NPC67043
0.6596 Remote Similarity NPC471309
0.6588 Remote Similarity NPC66270
0.6588 Remote Similarity NPC245896
0.6585 Remote Similarity NPC1901
0.6585 Remote Similarity NPC285679
0.6579 Remote Similarity NPC200624
0.6566 Remote Similarity NPC68055
0.6559 Remote Similarity NPC226438
0.6552 Remote Similarity NPC242628
0.6552 Remote Similarity NPC145053
0.6543 Remote Similarity NPC95289
0.6535 Remote Similarity NPC327481
0.6526 Remote Similarity NPC303045
0.6526 Remote Similarity NPC161972
0.6526 Remote Similarity NPC58674
0.65 Remote Similarity NPC82770
0.65 Remote Similarity NPC78954
0.65 Remote Similarity NPC239931
0.65 Remote Similarity NPC275467
0.6484 Remote Similarity NPC305602
0.6484 Remote Similarity NPC17497
0.6477 Remote Similarity NPC230068
0.6471 Remote Similarity NPC186469
0.6471 Remote Similarity NPC298023
0.6465 Remote Similarity NPC239854
0.6463 Remote Similarity NPC326200
0.6463 Remote Similarity NPC208302
0.6458 Remote Similarity NPC25565
0.6437 Remote Similarity NPC50063
0.6421 Remote Similarity NPC71140
0.642 Remote Similarity NPC5324
0.642 Remote Similarity NPC16190
0.642 Remote Similarity NPC235059
0.642 Remote Similarity NPC169222
0.6408 Remote Similarity NPC97811
0.6404 Remote Similarity NPC197581

  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 NPC276699 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
0.9296 High Similarity NPD9590 Approved
0.9296 High Similarity NPD9588 Approved
0.9296 High Similarity NPD9592 Approved
0.9296 High Similarity NPD9594 Approved
0.9296 High Similarity NPD9593 Approved
0.9296 High Similarity NPD9589 Approved
0.9296 High Similarity NPD80 Approved
0.9296 High Similarity NPD9591 Approved
0.9014 High Similarity NPD292 Approved
0.9014 High Similarity NPD294 Approved
0.88 High Similarity NPD9564 Approved
0.88 High Similarity NPD79 Approved
0.88 High Similarity NPD293 Approved
0.88 High Similarity NPD295 Approved
0.88 High Similarity NPD9563 Approved
0.88 High Similarity NPD296 Approved
0.8684 High Similarity NPD590 Approved
0.8684 High Similarity NPD589 Approved
0.8571 High Similarity NPD260 Discontinued
0.8553 High Similarity NPD9393 Approved
0.8553 High Similarity NPD9397 Approved
0.8514 High Similarity NPD505 Clinical (unspecified phase)
0.8333 Intermediate Similarity NPD1617 Discontinued
0.8313 Intermediate Similarity NPD771 Phase 3
0.825 Intermediate Similarity NPD2001 Discontinued
0.825 Intermediate Similarity NPD831 Approved
0.825 Intermediate Similarity NPD830 Approved
0.8148 Intermediate Similarity NPD9395 Approved
0.8148 Intermediate Similarity NPD785 Approved
0.8133 Intermediate Similarity NPD9728 Phase 1
0.8072 Intermediate Similarity NPD780 Approved
0.8072 Intermediate Similarity NPD782 Approved
0.8072 Intermediate Similarity NPD781 Approved
0.8072 Intermediate Similarity NPD783 Approved
0.7857 Intermediate Similarity NPD4146 Approved
0.7857 Intermediate Similarity NPD4145 Approved
0.7857 Intermediate Similarity NPD3426 Approved
0.7857 Intermediate Similarity NPD3428 Approved
0.7857 Intermediate Similarity NPD2002 Discontinued
0.7805 Intermediate Similarity NPD263 Approved
0.7805 Intermediate Similarity NPD262 Approved
0.7791 Intermediate Similarity NPD5915 Approved
0.775 Intermediate Similarity NPD1051 Approved
0.775 Intermediate Similarity NPD1053 Approved
0.775 Intermediate Similarity NPD1052 Approved
0.7738 Intermediate Similarity NPD304 Approved
0.7738 Intermediate Similarity NPD305 Approved
0.7722 Intermediate Similarity NPD4144 Approved
0.7722 Intermediate Similarity NPD603 Approved
0.7722 Intermediate Similarity NPD4147 Approved
0.7711 Intermediate Similarity NPD3427 Approved
0.7711 Intermediate Similarity NPD3429 Approved
0.7671 Intermediate Similarity NPD173 Clinical (unspecified phase)
0.7654 Intermediate Similarity NPD5371 Approved
0.7654 Intermediate Similarity NPD5372 Approved
0.7619 Intermediate Similarity NPD9505 Clinical (unspecified phase)
0.7561 Intermediate Similarity NPD3035 Approved
0.7561 Intermediate Similarity NPD4027 Approved
0.7561 Intermediate Similarity NPD4026 Approved
0.7561 Intermediate Similarity NPD472 Approved
0.7531 Intermediate Similarity NPD507 Approved
0.7531 Intermediate Similarity NPD508 Approved
0.7528 Intermediate Similarity NPD3982 Approved
0.7528 Intermediate Similarity NPD3980 Approved
0.7528 Intermediate Similarity NPD2878 Approved
0.75 Intermediate Similarity NPD4543 Discontinued
0.75 Intermediate Similarity NPD4737 Phase 2
0.75 Intermediate Similarity NPD7160 Approved
0.7473 Intermediate Similarity NPD713 Clinical (unspecified phase)
0.747 Intermediate Similarity NPD4701 Clinical (unspecified phase)
0.747 Intermediate Similarity NPD4169 Approved
0.747 Intermediate Similarity NPD4170 Approved
0.7444 Intermediate Similarity NPD5554 Approved
0.7416 Intermediate Similarity NPD1812 Approved
0.7416 Intermediate Similarity NPD1814 Approved
0.7381 Intermediate Similarity NPD4635 Approved
0.7363 Intermediate Similarity NPD1738 Approved
0.7363 Intermediate Similarity NPD2005 Discontinued
0.7326 Intermediate Similarity NPD3099 Discontinued
0.7297 Intermediate Similarity NPD675 Discontinued
0.7294 Intermediate Similarity NPD5178 Approved
0.7294 Intermediate Similarity NPD2538 Approved
0.7294 Intermediate Similarity NPD2539 Approved
0.7273 Intermediate Similarity NPD9 Approved
0.7273 Intermediate Similarity NPD297 Approved
0.7229 Intermediate Similarity NPD3981 Approved
0.7229 Intermediate Similarity NPD3903 Approved
0.7229 Intermediate Similarity NPD3979 Approved
0.7229 Intermediate Similarity NPD3904 Approved
0.7209 Intermediate Similarity NPD2205 Approved
0.7209 Intermediate Similarity NPD2208 Approved
0.7174 Intermediate Similarity NPD2507 Clinical (unspecified phase)
0.7159 Intermediate Similarity NPD3345 Approved
0.7159 Intermediate Similarity NPD5675 Discontinued
0.7143 Intermediate Similarity NPD197 Approved
0.7143 Intermediate Similarity NPD199 Approved
0.7143 Intermediate Similarity NPD735 Approved
0.7143 Intermediate Similarity NPD736 Approved
0.7143 Intermediate Similarity NPD3719 Approved
0.7143 Intermediate Similarity NPD3718 Approved
0.7128 Intermediate Similarity NPD524 Approved
0.7128 Intermediate Similarity NPD1946 Clinical (unspecified phase)
0.7128 Intermediate Similarity NPD523 Approved
0.7126 Intermediate Similarity NPD4636 Approved
0.7126 Intermediate Similarity NPD4409 Approved
0.7126 Intermediate Similarity NPD5252 Clinical (unspecified phase)
0.7126 Intermediate Similarity NPD4406 Approved
0.7093 Intermediate Similarity NPD4544 Approved
0.7079 Intermediate Similarity NPD9348 Approved
0.7079 Intermediate Similarity NPD9350 Approved
0.7079 Intermediate Similarity NPD5656 Clinical (unspecified phase)
0.7079 Intermediate Similarity NPD9349 Approved
0.7079 Intermediate Similarity NPD9351 Phase 3
0.7021 Intermediate Similarity NPD253 Approved
0.7021 Intermediate Similarity NPD9612 Approved
0.7021 Intermediate Similarity NPD9609 Approved
0.7021 Intermediate Similarity NPD9611 Approved
0.7011 Intermediate Similarity NPD5916 Discontinued
0.6977 Remote Similarity NPD1800 Clinical (unspecified phase)
0.6966 Remote Similarity NPD9186 Approved
0.6966 Remote Similarity NPD9184 Approved
0.6923 Remote Similarity NPD2997 Approved
0.6923 Remote Similarity NPD2998 Approved
0.6923 Remote Similarity NPD3000 Approved
0.6923 Remote Similarity NPD517 Discontinued
0.6915 Remote Similarity NPD528 Clinical (unspecified phase)
0.6915 Remote Similarity NPD9566 Approved
0.6915 Remote Similarity NPD5597 Approved
0.6915 Remote Similarity NPD5598 Approved
0.6875 Remote Similarity NPD1916 Discontinued
0.6848 Remote Similarity NPD4408 Approved
0.6848 Remote Similarity NPD4407 Approved
0.6848 Remote Similarity NPD4405 Approved
0.6837 Remote Similarity NPD4936 Approved
0.6837 Remote Similarity NPD4937 Approved
0.6813 Remote Similarity NPD3346 Approved
0.6813 Remote Similarity NPD3344 Approved
0.6809 Remote Similarity NPD6472 Discontinued
0.6804 Remote Similarity NPD1737 Approved
0.6804 Remote Similarity NPD1736 Approved
0.6804 Remote Similarity NPD1735 Approved
0.68 Remote Similarity NPD2206 Approved
0.68 Remote Similarity NPD2207 Approved
0.6778 Remote Similarity NPD587 Approved
0.6778 Remote Similarity NPD588 Approved
0.6774 Remote Similarity NPD8 Approved
0.6774 Remote Similarity NPD243 Approved
0.6774 Remote Similarity NPD4545 Approved
0.6774 Remote Similarity NPD4542 Approved
0.6768 Remote Similarity NPD1763 Approved
0.6768 Remote Similarity NPD1765 Approved
0.6768 Remote Similarity NPD1761 Approved
0.6768 Remote Similarity NPD1767 Approved
0.6768 Remote Similarity NPD1766 Approved
0.6702 Remote Similarity NPD2656 Approved
0.6702 Remote Similarity NPD2655 Approved
0.6701 Remote Similarity NPD5630 Phase 1
0.6667 Remote Similarity NPD9608 Approved
0.6667 Remote Similarity NPD10 Approved
0.6667 Remote Similarity NPD4263 Approved
0.6667 Remote Similarity NPD5832 Phase 3
0.6667 Remote Similarity NPD4813 Approved
0.6667 Remote Similarity NPD9610 Approved
0.6667 Remote Similarity NPD6690 Approved
0.6667 Remote Similarity NPD311 Approved
0.6667 Remote Similarity NPD309 Approved
0.6667 Remote Similarity NPD2980 Phase 2
0.6667 Remote Similarity NPD187 Approved
0.6667 Remote Similarity NPD1028 Approved
0.6667 Remote Similarity NPD310 Approved
0.6667 Remote Similarity NPD1026 Approved
0.6667 Remote Similarity NPD4117 Approved
0.6667 Remote Similarity NPD315 Approved
0.6667 Remote Similarity NPD314 Approved
0.6632 Remote Similarity NPD2895 Discontinued
0.6625 Remote Similarity NPD1673 Approved
0.6625 Remote Similarity NPD9497 Clinical (unspecified phase)
0.66 Remote Similarity NPD1268 Approved
0.66 Remote Similarity NPD564 Approved
0.66 Remote Similarity NPD563 Approved
0.66 Remote Similarity NPD1269 Approved
0.6598 Remote Similarity NPD787 Suspended
0.6596 Remote Similarity NPD6549 Approved
0.6596 Remote Similarity NPD6548 Approved
0.6593 Remote Similarity NPD1101 Approved
0.6591 Remote Similarity NPD4000 Phase 3
0.6562 Remote Similarity NPD9489 Approved
0.6562 Remote Similarity NPD9488 Approved
0.6535 Remote Similarity NPD449 Clinical (unspecified phase)
0.6535 Remote Similarity NPD448 Clinical (unspecified phase)
0.6526 Remote Similarity NPD4094 Approved
0.6526 Remote Similarity NPD1081 Clinical (unspecified phase)
0.6526 Remote Similarity NPD4814 Discontinued
0.6509 Remote Similarity NPD4674 Clinical (unspecified phase)
0.6489 Remote Similarity NPD9361 Approved
0.6465 Remote Similarity NPD2841 Approved
0.6465 Remote Similarity NPD2648 Phase 3
0.6465 Remote Similarity NPD2193 Phase 2
0.6465 Remote Similarity NPD5753 Discontinued
0.6465 Remote Similarity NPD2196 Discontinued

  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