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: NPC98976

*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 = 1.6 nM PMID[520495]
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency n.a. 50118.7 nM PMID[520495]
NPT2 Others Unspecified Potency n.a. 155 nM PubChem BioAssay data set
NPT35 Others n.a. pKa = 9.02 n.a. PMID[520494]
NPT35 Others n.a. LogP = 1.91 n.a. PMID[520494]
NPT35 Others n.a. log K = -0.23 n.a. PMID[520494]
NPT35 Others n.a. log K = 0.43 n.a. PMID[520494]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 39810.7 nM PMID[520495]
NPT35 Others n.a. LogP = 1.98 n.a. PMID[520496]
NPT35 Others n.a. pKHB = 1.56 n.a. PMID[520496]
NPT35 Others n.a. LogP = 1.44 n.a. PMID[520496]

☑ 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 NPC98976 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
0.9857 High Similarity NPC271642
0.9315 High Similarity NPC12857
0.8961 High Similarity NPC104070
0.8611 High Similarity NPC219246
0.8533 High Similarity NPC139658
0.8514 High Similarity NPC299134
0.8421 Intermediate Similarity NPC98269
0.8421 Intermediate Similarity NPC325662
0.8375 Intermediate Similarity NPC169016
0.8171 Intermediate Similarity NPC258046
0.8133 Intermediate Similarity NPC244738
0.8118 Intermediate Similarity NPC470926
0.8108 Intermediate Similarity NPC229235
0.8026 Intermediate Similarity NPC113000
0.8026 Intermediate Similarity NPC122327
0.8026 Intermediate Similarity NPC112609
0.8025 Intermediate Similarity NPC474088
0.8 Intermediate Similarity NPC231986
0.7922 Intermediate Similarity NPC276699
0.7727 Intermediate Similarity NPC322040
0.7727 Intermediate Similarity NPC469330
0.7722 Intermediate Similarity NPC290638
0.7681 Intermediate Similarity NPC269586
0.7647 Intermediate Similarity NPC473031
0.759 Intermediate Similarity NPC119677
0.7571 Intermediate Similarity NPC300345
0.7571 Intermediate Similarity NPC212114
0.7571 Intermediate Similarity NPC65873
0.7571 Intermediate Similarity NPC120441
0.7556 Intermediate Similarity NPC471319
0.7556 Intermediate Similarity NPC471320
0.7536 Intermediate Similarity NPC277704
0.7536 Intermediate Similarity NPC149436
0.7471 Intermediate Similarity NPC470877
0.7465 Intermediate Similarity NPC8235
0.7444 Intermediate Similarity NPC108339
0.7444 Intermediate Similarity NPC329430
0.7442 Intermediate Similarity NPC17497
0.7442 Intermediate Similarity NPC305602
0.7439 Intermediate Similarity NPC475573
0.7439 Intermediate Similarity NPC475289
0.7429 Intermediate Similarity NPC198841
0.7416 Intermediate Similarity NPC473661
0.7386 Intermediate Similarity NPC74936
0.7386 Intermediate Similarity NPC78041
0.7386 Intermediate Similarity NPC141139
0.7386 Intermediate Similarity NPC471307
0.7386 Intermediate Similarity NPC159178
0.7386 Intermediate Similarity NPC121872
0.7386 Intermediate Similarity NPC209764
0.7361 Intermediate Similarity NPC169110
0.7361 Intermediate Similarity NPC147062
0.734 Intermediate Similarity NPC291610
0.734 Intermediate Similarity NPC239854
0.7297 Intermediate Similarity NPC50266
0.726 Intermediate Similarity NPC310758
0.726 Intermediate Similarity NPC54368
0.726 Intermediate Similarity NPC248705
0.726 Intermediate Similarity NPC238023
0.726 Intermediate Similarity NPC135924
0.726 Intermediate Similarity NPC210849
0.726 Intermediate Similarity NPC150196
0.7222 Intermediate Similarity NPC36357
0.7222 Intermediate Similarity NPC114327
0.7222 Intermediate Similarity NPC64270
0.7162 Intermediate Similarity NPC29680
0.7143 Intermediate Similarity NPC471309
0.7113 Intermediate Similarity NPC474695
0.7113 Intermediate Similarity NPC476198
0.7093 Intermediate Similarity NPC133162
0.7067 Intermediate Similarity NPC88566
0.7051 Intermediate Similarity NPC200936
0.7045 Intermediate Similarity NPC53492
0.7027 Intermediate Similarity NPC246588
0.7 Intermediate Similarity NPC78154
0.6974 Remote Similarity NPC32312
0.6974 Remote Similarity NPC155172
0.6974 Remote Similarity NPC198023
0.6966 Remote Similarity NPC30445
0.6966 Remote Similarity NPC12429
0.6966 Remote Similarity NPC111233
0.6957 Remote Similarity NPC474974
0.6957 Remote Similarity NPC71140
0.6933 Remote Similarity NPC200745
0.6933 Remote Similarity NPC66517
0.6933 Remote Similarity NPC22786
0.6933 Remote Similarity NPC71009
0.6932 Remote Similarity NPC203076
0.6883 Remote Similarity NPC178527
0.6882 Remote Similarity NPC256452
0.6875 Remote Similarity NPC121708
0.6875 Remote Similarity NPC125144
0.686 Remote Similarity NPC14326
0.6854 Remote Similarity NPC262295
0.6854 Remote Similarity NPC471638
0.6842 Remote Similarity NPC21211
0.6842 Remote Similarity NPC113670
0.6842 Remote Similarity NPC322598
0.6842 Remote Similarity NPC45756
0.6837 Remote Similarity NPC469974
0.68 Remote Similarity NPC45255
0.6795 Remote Similarity NPC6107
0.6795 Remote Similarity NPC52330
0.6795 Remote Similarity NPC267443
0.6782 Remote Similarity NPC134825
0.6774 Remote Similarity NPC7067
0.6753 Remote Similarity NPC291066
0.6747 Remote Similarity NPC110264
0.6739 Remote Similarity NPC245259
0.6733 Remote Similarity NPC164802
0.6709 Remote Similarity NPC311343
0.6703 Remote Similarity NPC173991
0.6703 Remote Similarity NPC176858
0.6701 Remote Similarity NPC228400
0.6701 Remote Similarity NPC289381
0.6701 Remote Similarity NPC155847
0.6701 Remote Similarity NPC214200
0.6667 Remote Similarity NPC147578
0.6667 Remote Similarity NPC113837
0.6667 Remote Similarity NPC60408
0.6667 Remote Similarity NPC289915
0.6667 Remote Similarity NPC36440
0.6634 Remote Similarity NPC55529
0.663 Remote Similarity NPC191444
0.663 Remote Similarity NPC316108
0.6629 Remote Similarity NPC3210
0.6625 Remote Similarity NPC246822
0.6625 Remote Similarity NPC139416
0.6625 Remote Similarity NPC213570
0.6625 Remote Similarity NPC98880
0.6579 Remote Similarity NPC200624
0.6571 Remote Similarity NPC187036
0.6566 Remote Similarity NPC471310
0.6566 Remote Similarity NPC202613
0.6566 Remote Similarity NPC471317
0.6562 Remote Similarity NPC472258
0.6559 Remote Similarity NPC226438
0.6543 Remote Similarity NPC95289
0.6531 Remote Similarity NPC474582
0.6526 Remote Similarity NPC303045
0.6526 Remote Similarity NPC161972
0.6526 Remote Similarity NPC58674
0.65 Remote Similarity NPC82770
0.65 Remote Similarity NPC239931
0.65 Remote Similarity NPC78954
0.6489 Remote Similarity NPC108800
0.6465 Remote Similarity NPC327226
0.6465 Remote Similarity NPC329375
0.6463 Remote Similarity NPC158028
0.6463 Remote Similarity NPC74458
0.6463 Remote Similarity NPC193578
0.6463 Remote Similarity NPC135433
0.6463 Remote Similarity NPC226999
0.6463 Remote Similarity NPC1008
0.6463 Remote Similarity NPC87099
0.6463 Remote Similarity NPC39799
0.6463 Remote Similarity NPC280135
0.6463 Remote Similarity NPC326200
0.6458 Remote Similarity NPC25565
0.6436 Remote Similarity NPC473418
0.6421 Remote Similarity NPC246757
0.6421 Remote Similarity NPC291070
0.642 Remote Similarity NPC5324
0.642 Remote Similarity NPC16190
0.642 Remote Similarity NPC169222
0.642 Remote Similarity NPC235059
0.642 Remote Similarity NPC473206
0.6415 Remote Similarity NPC57051
0.6415 Remote Similarity NPC296163
0.6392 Remote Similarity NPC475439
0.6392 Remote Similarity NPC473501
0.6386 Remote Similarity NPC212463
0.6386 Remote Similarity NPC54269
0.6386 Remote Similarity NPC285679
0.6364 Remote Similarity NPC307456
0.6341 Remote Similarity NPC251490
0.6341 Remote Similarity NPC263385
0.6341 Remote Similarity NPC72670
0.6341 Remote Similarity NPC271732
0.6337 Remote Similarity NPC150254
0.6337 Remote Similarity NPC226778
0.6337 Remote Similarity NPC304761
0.6337 Remote Similarity NPC147000
0.633 Remote Similarity NPC313449
0.6329 Remote Similarity NPC264470
0.631 Remote Similarity NPC66775
0.6304 Remote Similarity NPC198747
0.6296 Remote Similarity NPC288232
0.6296 Remote Similarity NPC22760
0.6277 Remote Similarity NPC172128
0.6275 Remote Similarity NPC167336
0.6275 Remote Similarity NPC67043
0.6275 Remote Similarity NPC143516
0.6265 Remote Similarity NPC208302
0.6265 Remote Similarity NPC155429
0.6264 Remote Similarity NPC229477
0.6263 Remote Similarity NPC12730
0.625 Remote Similarity NPC192623
0.625 Remote Similarity NPC77294
0.6239 Remote Similarity NPC313673

  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 NPC98976 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
0.9718 High Similarity NPD603 Approved
0.9452 High Similarity NPD507 Approved
0.9452 High Similarity NPD508 Approved
0.9324 High Similarity NPD5371 Approved
0.9324 High Similarity NPD5372 Approved
0.8846 High Similarity NPD2539 Approved
0.8846 High Similarity NPD2538 Approved
0.8442 Intermediate Similarity NPD1052 Approved
0.8442 Intermediate Similarity NPD1053 Approved
0.8442 Intermediate Similarity NPD1051 Approved
0.8421 Intermediate Similarity NPD4147 Approved
0.8421 Intermediate Similarity NPD4144 Approved
0.8415 Intermediate Similarity NPD588 Approved
0.8415 Intermediate Similarity NPD587 Approved
0.8313 Intermediate Similarity NPD5656 Clinical (unspecified phase)
0.8312 Intermediate Similarity NPD293 Approved
0.8312 Intermediate Similarity NPD296 Approved
0.8312 Intermediate Similarity NPD295 Approved
0.8272 Intermediate Similarity NPD9505 Clinical (unspecified phase)
0.8133 Intermediate Similarity NPD9728 Phase 1
0.8118 Intermediate Similarity NPD2998 Approved
0.8118 Intermediate Similarity NPD2997 Approved
0.8118 Intermediate Similarity NPD3000 Approved
0.8095 Intermediate Similarity NPD9 Approved
0.8095 Intermediate Similarity NPD297 Approved
0.8026 Intermediate Similarity NPD9590 Approved
0.8026 Intermediate Similarity NPD9588 Approved
0.8026 Intermediate Similarity NPD80 Approved
0.8026 Intermediate Similarity NPD9592 Approved
0.8026 Intermediate Similarity NPD9591 Approved
0.8026 Intermediate Similarity NPD9593 Approved
0.8026 Intermediate Similarity NPD9594 Approved
0.8026 Intermediate Similarity NPD9589 Approved
0.8023 Intermediate Similarity NPD4405 Approved
0.8023 Intermediate Similarity NPD4407 Approved
0.8023 Intermediate Similarity NPD4408 Approved
0.8 Intermediate Similarity NPD3035 Approved
0.8 Intermediate Similarity NPD4027 Approved
0.8 Intermediate Similarity NPD4026 Approved
0.7975 Intermediate Similarity NPD589 Approved
0.7975 Intermediate Similarity NPD590 Approved
0.7931 Intermediate Similarity NPD4542 Approved
0.7931 Intermediate Similarity NPD4545 Approved
0.7927 Intermediate Similarity NPD5178 Approved
0.7907 Intermediate Similarity NPD7160 Approved
0.7901 Intermediate Similarity NPD4701 Clinical (unspecified phase)
0.7901 Intermediate Similarity NPD4170 Approved
0.7901 Intermediate Similarity NPD4169 Approved
0.7882 Intermediate Similarity NPD9350 Approved
0.7882 Intermediate Similarity NPD9349 Approved
0.7882 Intermediate Similarity NPD9351 Phase 3
0.7882 Intermediate Similarity NPD9348 Approved
0.7805 Intermediate Similarity NPD4635 Approved
0.7805 Intermediate Similarity NPD831 Approved
0.7805 Intermediate Similarity NPD1800 Clinical (unspecified phase)
0.7805 Intermediate Similarity NPD830 Approved
0.7792 Intermediate Similarity NPD505 Clinical (unspecified phase)
0.7765 Intermediate Similarity NPD3345 Approved
0.7763 Intermediate Similarity NPD292 Approved
0.7763 Intermediate Similarity NPD294 Approved
0.7753 Intermediate Similarity NPD157 Clinical (unspecified phase)
0.7738 Intermediate Similarity NPD5252 Clinical (unspecified phase)
0.7727 Intermediate Similarity NPD8 Approved
0.7727 Intermediate Similarity NPD6548 Approved
0.7727 Intermediate Similarity NPD6549 Approved
0.7727 Intermediate Similarity NPD243 Approved
0.7711 Intermediate Similarity NPD9395 Approved
0.7711 Intermediate Similarity NPD785 Approved
0.7667 Intermediate Similarity NPD5597 Approved
0.7667 Intermediate Similarity NPD5598 Approved
0.7654 Intermediate Similarity NPD3903 Approved
0.7654 Intermediate Similarity NPD3981 Approved
0.7654 Intermediate Similarity NPD3979 Approved
0.7654 Intermediate Similarity NPD3904 Approved
0.764 Intermediate Similarity NPD5554 Approved
0.7619 Intermediate Similarity NPD2205 Approved
0.7619 Intermediate Similarity NPD5916 Discontinued
0.7619 Intermediate Similarity NPD2208 Approved
0.7561 Intermediate Similarity NPD472 Approved
0.7558 Intermediate Similarity NPD5675 Discontinued
0.7556 Intermediate Similarity NPD2005 Discontinued
0.7529 Intermediate Similarity NPD4636 Approved
0.7529 Intermediate Similarity NPD4406 Approved
0.7529 Intermediate Similarity NPD4409 Approved
0.7528 Intermediate Similarity NPD735 Approved
0.7528 Intermediate Similarity NPD736 Approved
0.7442 Intermediate Similarity NPD783 Approved
0.7442 Intermediate Similarity NPD187 Approved
0.7442 Intermediate Similarity NPD782 Approved
0.7442 Intermediate Similarity NPD781 Approved
0.7442 Intermediate Similarity NPD780 Approved
0.7439 Intermediate Similarity NPD260 Discontinued
0.7432 Intermediate Similarity NPD173 Clinical (unspecified phase)
0.7407 Intermediate Similarity NPD9564 Approved
0.7407 Intermediate Similarity NPD9397 Approved
0.7407 Intermediate Similarity NPD9563 Approved
0.7407 Intermediate Similarity NPD79 Approved
0.7407 Intermediate Similarity NPD9393 Approved
0.7391 Intermediate Similarity NPD6498 Approved
0.7391 Intermediate Similarity NPD6499 Approved
0.7386 Intermediate Similarity NPD3344 Approved
0.7386 Intermediate Similarity NPD3346 Approved
0.734 Intermediate Similarity NPD813 Approved
0.7326 Intermediate Similarity NPD305 Approved
0.7326 Intermediate Similarity NPD304 Approved
0.7326 Intermediate Similarity NPD3099 Discontinued
0.7312 Intermediate Similarity NPD787 Suspended
0.7312 Intermediate Similarity NPD1946 Clinical (unspecified phase)
0.7294 Intermediate Similarity NPD4544 Approved
0.7273 Intermediate Similarity NPD771 Phase 3
0.7263 Intermediate Similarity NPD1396 Approved
0.7241 Intermediate Similarity NPD3426 Approved
0.7241 Intermediate Similarity NPD4146 Approved
0.7241 Intermediate Similarity NPD2002 Discontinued
0.7241 Intermediate Similarity NPD3428 Approved
0.7241 Intermediate Similarity NPD4145 Approved
0.7222 Intermediate Similarity NPD6690 Approved
0.7191 Intermediate Similarity NPD5915 Approved
0.7188 Intermediate Similarity NPD2937 Phase 1
0.7188 Intermediate Similarity NPD2939 Approved
0.7158 Intermediate Similarity NPD4735 Approved
0.7158 Intermediate Similarity NPD4734 Approved
0.7143 Intermediate Similarity NPD1080 Approved
0.7113 Intermediate Similarity NPD959 Discontinued
0.7111 Intermediate Similarity NPD4543 Discontinued
0.7093 Intermediate Similarity NPD3429 Approved
0.7093 Intermediate Similarity NPD3427 Approved
0.7083 Intermediate Similarity NPD5103 Approved
0.7083 Intermediate Similarity NPD154 Discontinued
0.7065 Intermediate Similarity NPD2655 Approved
0.7065 Intermediate Similarity NPD2656 Approved
0.7053 Intermediate Similarity NPD1916 Discontinued
0.7041 Intermediate Similarity NPD1064 Approved
0.7041 Intermediate Similarity NPD3545 Approved
0.7041 Intermediate Similarity NPD1065 Approved
0.7041 Intermediate Similarity NPD3546 Approved
0.7024 Intermediate Similarity NPD1617 Discontinued
0.701 Intermediate Similarity NPD4936 Approved
0.701 Intermediate Similarity NPD4937 Approved
0.6989 Remote Similarity NPD6472 Discontinued
0.6989 Remote Similarity NPD2507 Clinical (unspecified phase)
0.6979 Remote Similarity NPD1417 Approved
0.6979 Remote Similarity NPD1419 Approved
0.6977 Remote Similarity NPD4000 Phase 3
0.6977 Remote Similarity NPD2001 Discontinued
0.697 Remote Similarity NPD5253 Approved
0.697 Remote Similarity NPD4114 Approved
0.697 Remote Similarity NPD4115 Approved
0.6966 Remote Similarity NPD9186 Approved
0.6966 Remote Similarity NPD9184 Approved
0.6957 Remote Similarity NPD2878 Approved
0.6915 Remote Similarity NPD1100 Approved
0.6915 Remote Similarity NPD1099 Approved
0.6907 Remote Similarity NPD2244 Clinical (unspecified phase)
0.69 Remote Similarity NPD8009 Approved
0.69 Remote Similarity NPD8010 Approved
0.69 Remote Similarity NPD1721 Clinical (unspecified phase)
0.6882 Remote Similarity NPD4094 Approved
0.6869 Remote Similarity NPD7170 Discontinued
0.6842 Remote Similarity NPD5832 Phase 3
0.6842 Remote Similarity NPD675 Discontinued
0.6837 Remote Similarity NPD3407 Phase 3
0.6837 Remote Similarity NPD489 Approved
0.6837 Remote Similarity NPD488 Approved
0.6832 Remote Similarity NPD6236 Approved
0.6832 Remote Similarity NPD4116 Approved
0.6832 Remote Similarity NPD7120 Approved
0.6832 Remote Similarity NPD7633 Discontinued
0.6832 Remote Similarity NPD6235 Approved
0.6809 Remote Similarity NPD1738 Approved
0.6809 Remote Similarity NPD5964 Phase 2
0.6809 Remote Similarity NPD5963 Phase 2
0.68 Remote Similarity NPD6299 Approved
0.68 Remote Similarity NPD6300 Approved
0.6782 Remote Similarity NPD262 Approved
0.6782 Remote Similarity NPD263 Approved
0.6774 Remote Similarity NPD199 Approved
0.6774 Remote Similarity NPD197 Approved
0.6774 Remote Similarity NPD3982 Approved
0.6774 Remote Similarity NPD3980 Approved
0.6739 Remote Similarity NPD517 Discontinued
0.6737 Remote Similarity NPD4657 Approved
0.6737 Remote Similarity NPD4655 Approved
0.6733 Remote Similarity NPD2679 Approved
0.6733 Remote Similarity NPD2678 Approved
0.6733 Remote Similarity NPD477 Phase 1
0.6701 Remote Similarity NPD1795 Discontinued
0.6699 Remote Similarity NPD3001 Approved
0.6699 Remote Similarity NPD2038 Approved
0.6699 Remote Similarity NPD2039 Approved
0.6699 Remote Similarity NPD2999 Approved
0.6667 Remote Similarity NPD466 Approved
0.6667 Remote Similarity NPD4263 Approved
0.6667 Remote Similarity NPD1814 Approved
0.6667 Remote Similarity NPD4813 Approved
0.6667 Remote Similarity NPD1724 Approved
0.6667 Remote Similarity NPD4117 Approved
0.6667 Remote Similarity NPD1812 Approved
0.6635 Remote Similarity NPD7121 Approved
0.6635 Remote Similarity NPD4165 Phase 2

  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