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: NPC125180

*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
NPT83 Cell Line MCF7 Homo sapiens IC50 = 34040.0 nM PMID[547754]
NPT2 Others Unspecified IC50 = 59560 nM PMID[25856545]
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens Activity = 7.3 % PMID[25856545]
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens EC50 = 11630 nM PMID[25856545]
NPT2 Others Unspecified Ratio EC50 = 3 n.a. PMID[25856545]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae Ratio = 1.01 n.a. PMID[547755]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC80 = 1478000.0 nM PMID[547755]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC80 = 1525000.0 nM PMID[547755]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC80 = 1500000.0 nM PMID[547755]
NPT2 Others Unspecified Inhibition = 30.0 % PMID[547755]
NPT2 Others Unspecified Inhibition = 40.0 % PMID[547755]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae Ratio = 0.98 n.a. PMID[547755]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae Ratio = 1.0 n.a. PMID[547755]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae FICI = 2.0 n.a. PMID[547755]
NPT2 Others Unspecified Ratio = 1.0 n.a. PMID[547755]
NPT2 Others Unspecified FICI = 1.4 n.a. PMID[547755]
NPT2 Others Unspecified FICI = 1.3 n.a. PMID[547755]
NPT35 Others n.a. LogP = 1.48 n.a. PMID[547755]

☑ 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 NPC125180 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
0.9149 High Similarity NPC118405
0.8925 High Similarity NPC87090
0.8842 High Similarity NPC477356
0.883 High Similarity NPC477355
0.8495 Intermediate Similarity NPC202824
0.8495 Intermediate Similarity NPC477361
0.8421 Intermediate Similarity NPC477354
0.8367 Intermediate Similarity NPC87351
0.8283 Intermediate Similarity NPC111323
0.8283 Intermediate Similarity NPC311612
0.828 Intermediate Similarity NPC477711
0.8256 Intermediate Similarity NPC276769
0.8172 Intermediate Similarity NPC170775
0.8172 Intermediate Similarity NPC97032
0.814 Intermediate Similarity NPC469646
0.8132 Intermediate Similarity NPC36350
0.8065 Intermediate Similarity NPC477710
0.8039 Intermediate Similarity NPC185
0.8021 Intermediate Similarity NPC298919
0.798 Intermediate Similarity NPC144956
0.798 Intermediate Similarity NPC474720
0.7959 Intermediate Similarity NPC18509
0.7938 Intermediate Similarity NPC472932
0.7917 Intermediate Similarity NPC109414
0.79 Intermediate Similarity NPC477950
0.789 Intermediate Similarity NPC477092
0.7885 Intermediate Similarity NPC214644
0.7879 Intermediate Similarity NPC222011
0.787 Intermediate Similarity NPC475305
0.7865 Intermediate Similarity NPC84185
0.7865 Intermediate Similarity NPC471890
0.7865 Intermediate Similarity NPC66677
0.7843 Intermediate Similarity NPC235889
0.7841 Intermediate Similarity NPC476007
0.7826 Intermediate Similarity NPC230527
0.7826 Intermediate Similarity NPC7927
0.7816 Intermediate Similarity NPC251435
0.7816 Intermediate Similarity NPC474885
0.7816 Intermediate Similarity NPC474011
0.7802 Intermediate Similarity NPC133844
0.7798 Intermediate Similarity NPC475401
0.7789 Intermediate Similarity NPC123912
0.7789 Intermediate Similarity NPC310010
0.7789 Intermediate Similarity NPC326627
0.7778 Intermediate Similarity NPC69385
0.7767 Intermediate Similarity NPC181265
0.7755 Intermediate Similarity NPC91408
0.7755 Intermediate Similarity NPC261341
0.7732 Intermediate Similarity NPC233118
0.7723 Intermediate Similarity NPC237190
0.7717 Intermediate Similarity NPC62214
0.7714 Intermediate Similarity NPC258543
0.7714 Intermediate Similarity NPC163004
0.7714 Intermediate Similarity NPC241927
0.7714 Intermediate Similarity NPC77089
0.7708 Intermediate Similarity NPC2946
0.77 Intermediate Similarity NPC197386
0.77 Intermediate Similarity NPC109556
0.7692 Intermediate Similarity NPC58370
0.7692 Intermediate Similarity NPC43285
0.7684 Intermediate Similarity NPC471941
0.7677 Intermediate Similarity NPC49371
0.767 Intermediate Similarity NPC72255
0.767 Intermediate Similarity NPC137657
0.767 Intermediate Similarity NPC309190
0.7667 Intermediate Similarity NPC181195
0.7667 Intermediate Similarity NPC261125
0.7647 Intermediate Similarity NPC204450
0.7647 Intermediate Similarity NPC473424
0.7647 Intermediate Similarity NPC195290
0.7634 Intermediate Similarity NPC475796
0.7619 Intermediate Similarity NPC329417
0.7619 Intermediate Similarity NPC65941
0.7604 Intermediate Similarity NPC41217
0.7604 Intermediate Similarity NPC477943
0.7604 Intermediate Similarity NPC232747
0.7596 Intermediate Similarity NPC257353
0.7593 Intermediate Similarity NPC73300
0.7593 Intermediate Similarity NPC108721
0.7576 Intermediate Similarity NPC279313
0.7573 Intermediate Similarity NPC236390
0.7573 Intermediate Similarity NPC123505
0.757 Intermediate Similarity NPC231589
0.757 Intermediate Similarity NPC118860
0.757 Intermediate Similarity NPC475495
0.757 Intermediate Similarity NPC214797
0.7556 Intermediate Similarity NPC321180
0.7553 Intermediate Similarity NPC202868
0.7551 Intermediate Similarity NPC472930
0.7551 Intermediate Similarity NPC37816
0.7549 Intermediate Similarity NPC302537
0.7549 Intermediate Similarity NPC163372
0.7547 Intermediate Similarity NPC470257
0.7547 Intermediate Similarity NPC471400
0.7528 Intermediate Similarity NPC226242
0.7526 Intermediate Similarity NPC469368
0.7525 Intermediate Similarity NPC147954
0.7524 Intermediate Similarity NPC220229
0.7524 Intermediate Similarity NPC475060
0.7524 Intermediate Similarity NPC83744
0.7524 Intermediate Similarity NPC470192
0.7524 Intermediate Similarity NPC44063
0.75 Intermediate Similarity NPC221144
0.75 Intermediate Similarity NPC100267
0.75 Intermediate Similarity NPC170487
0.75 Intermediate Similarity NPC475524
0.75 Intermediate Similarity NPC471463
0.75 Intermediate Similarity NPC71348
0.75 Intermediate Similarity NPC473522
0.75 Intermediate Similarity NPC477093
0.75 Intermediate Similarity NPC88735
0.75 Intermediate Similarity NPC475277
0.7477 Intermediate Similarity NPC153036
0.7476 Intermediate Similarity NPC119601
0.7476 Intermediate Similarity NPC477915
0.7476 Intermediate Similarity NPC308726
0.7476 Intermediate Similarity NPC25639
0.7476 Intermediate Similarity NPC470840
0.7475 Intermediate Similarity NPC90453
0.7475 Intermediate Similarity NPC181393
0.7475 Intermediate Similarity NPC217624
0.7474 Intermediate Similarity NPC327115
0.7474 Intermediate Similarity NPC232156
0.7471 Intermediate Similarity NPC474884
0.7455 Intermediate Similarity NPC148458
0.7453 Intermediate Similarity NPC217201
0.7451 Intermediate Similarity NPC476274
0.7451 Intermediate Similarity NPC154072
0.7449 Intermediate Similarity NPC45269
0.7449 Intermediate Similarity NPC185936
0.7449 Intermediate Similarity NPC168027
0.7449 Intermediate Similarity NPC475441
0.7449 Intermediate Similarity NPC221282
0.7447 Intermediate Similarity NPC472326
0.7447 Intermediate Similarity NPC90446
0.7444 Intermediate Similarity NPC211279
0.7429 Intermediate Similarity NPC476027
0.7429 Intermediate Similarity NPC319077
0.7429 Intermediate Similarity NPC302607
0.7429 Intermediate Similarity NPC48733
0.7429 Intermediate Similarity NPC50692
0.7429 Intermediate Similarity NPC202167
0.7429 Intermediate Similarity NPC296945
0.7429 Intermediate Similarity NPC85829
0.7429 Intermediate Similarity NPC171137
0.7429 Intermediate Similarity NPC152695
0.7429 Intermediate Similarity NPC149047
0.7429 Intermediate Similarity NPC97202
0.7429 Intermediate Similarity NPC49958
0.7429 Intermediate Similarity NPC150531
0.7429 Intermediate Similarity NPC260268
0.7429 Intermediate Similarity NPC214264
0.7426 Intermediate Similarity NPC169205
0.7426 Intermediate Similarity NPC161493
0.7423 Intermediate Similarity NPC76879
0.7423 Intermediate Similarity NPC477215
0.7423 Intermediate Similarity NPC476388
0.7423 Intermediate Similarity NPC155479
0.7419 Intermediate Similarity NPC279186
0.7407 Intermediate Similarity NPC475937
0.7407 Intermediate Similarity NPC158523
0.7404 Intermediate Similarity NPC470839
0.7404 Intermediate Similarity NPC191892
0.7404 Intermediate Similarity NPC249187
0.7404 Intermediate Similarity NPC117185
0.7404 Intermediate Similarity NPC247957
0.74 Intermediate Similarity NPC163228
0.74 Intermediate Similarity NPC476174
0.7391 Intermediate Similarity NPC45495
0.7391 Intermediate Similarity NPC164218
0.7387 Intermediate Similarity NPC471854
0.7386 Intermediate Similarity NPC300940
0.7383 Intermediate Similarity NPC304495
0.7383 Intermediate Similarity NPC11710
0.7383 Intermediate Similarity NPC475941
0.7383 Intermediate Similarity NPC2766
0.7383 Intermediate Similarity NPC474901
0.7379 Intermediate Similarity NPC476240
0.7379 Intermediate Similarity NPC304738
0.7379 Intermediate Similarity NPC195192
0.7379 Intermediate Similarity NPC171759
0.7379 Intermediate Similarity NPC224720
0.7379 Intermediate Similarity NPC476223
0.7379 Intermediate Similarity NPC471401
0.7374 Intermediate Similarity NPC474807
0.7374 Intermediate Similarity NPC12722
0.7374 Intermediate Similarity NPC243866
0.7374 Intermediate Similarity NPC475488
0.7374 Intermediate Similarity NPC472942
0.7368 Intermediate Similarity NPC474853
0.7368 Intermediate Similarity NPC179006
0.7363 Intermediate Similarity NPC231739
0.7363 Intermediate Similarity NPC475994
0.7363 Intermediate Similarity NPC474056
0.7358 Intermediate Similarity NPC477916
0.7356 Intermediate Similarity NPC286154
0.7353 Intermediate Similarity NPC141191
0.7353 Intermediate Similarity NPC235464
0.7353 Intermediate Similarity NPC166745
0.7353 Intermediate Similarity NPC10364

  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 NPC125180 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
0.8182 Intermediate Similarity NPD5211 Phase 2
0.802 Intermediate Similarity NPD5141 Approved
0.798 Intermediate Similarity NPD4696 Approved
0.798 Intermediate Similarity NPD5286 Approved
0.798 Intermediate Similarity NPD5285 Approved
0.7959 Intermediate Similarity NPD4755 Approved
0.7822 Intermediate Similarity NPD4633 Approved
0.7822 Intermediate Similarity NPD5225 Approved
0.7822 Intermediate Similarity NPD5224 Approved
0.7822 Intermediate Similarity NPD5226 Approved
0.78 Intermediate Similarity NPD4700 Approved
0.7789 Intermediate Similarity NPD4753 Phase 2
0.7755 Intermediate Similarity NPD5210 Approved
0.7755 Intermediate Similarity NPD4629 Approved
0.7745 Intermediate Similarity NPD5175 Approved
0.7745 Intermediate Similarity NPD5174 Approved
0.7723 Intermediate Similarity NPD5223 Approved
0.7582 Intermediate Similarity NPD5368 Approved
0.7553 Intermediate Similarity NPD5363 Approved
0.7526 Intermediate Similarity NPD5785 Approved
0.7524 Intermediate Similarity NPD5697 Approved
0.7453 Intermediate Similarity NPD6881 Approved
0.7453 Intermediate Similarity NPD4729 Approved
0.7453 Intermediate Similarity NPD4730 Approved
0.7453 Intermediate Similarity NPD6899 Approved
0.7453 Intermediate Similarity NPD5128 Approved
0.7429 Intermediate Similarity NPD4767 Approved
0.7429 Intermediate Similarity NPD4768 Approved
0.7429 Intermediate Similarity NPD5739 Approved
0.7429 Intermediate Similarity NPD6675 Approved
0.7429 Intermediate Similarity NPD7128 Approved
0.7429 Intermediate Similarity NPD6402 Approved
0.7419 Intermediate Similarity NPD6435 Approved
0.7407 Intermediate Similarity NPD6650 Approved
0.7407 Intermediate Similarity NPD6649 Approved
0.7404 Intermediate Similarity NPD4754 Approved
0.7391 Intermediate Similarity NPD4822 Approved
0.7391 Intermediate Similarity NPD4820 Approved
0.7391 Intermediate Similarity NPD4819 Approved
0.7391 Intermediate Similarity NPD4821 Approved
0.7383 Intermediate Similarity NPD6012 Approved
0.7383 Intermediate Similarity NPD6373 Approved
0.7383 Intermediate Similarity NPD6372 Approved
0.7383 Intermediate Similarity NPD6014 Approved
0.7383 Intermediate Similarity NPD6013 Approved
0.7358 Intermediate Similarity NPD5701 Approved
0.7327 Intermediate Similarity NPD5221 Approved
0.7327 Intermediate Similarity NPD5222 Approved
0.7327 Intermediate Similarity NPD4697 Phase 3
0.7327 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7315 Intermediate Similarity NPD6883 Approved
0.7315 Intermediate Similarity NPD7102 Approved
0.7315 Intermediate Similarity NPD5249 Phase 3
0.7315 Intermediate Similarity NPD7290 Approved
0.7315 Intermediate Similarity NPD4634 Approved
0.7315 Intermediate Similarity NPD6371 Approved
0.7315 Intermediate Similarity NPD5247 Approved
0.7315 Intermediate Similarity NPD5248 Approved
0.7315 Intermediate Similarity NPD5250 Approved
0.7315 Intermediate Similarity NPD5251 Approved
0.7292 Intermediate Similarity NPD5279 Phase 3
0.7292 Intermediate Similarity NPD5690 Phase 2
0.7292 Intermediate Similarity NPD5786 Approved
0.729 Intermediate Similarity NPD7320 Approved
0.729 Intermediate Similarity NPD6011 Approved
0.7263 Intermediate Similarity NPD4197 Approved
0.7263 Intermediate Similarity NPD3665 Phase 1
0.7263 Intermediate Similarity NPD3133 Approved
0.7263 Intermediate Similarity NPD3666 Approved
0.7255 Intermediate Similarity NPD5173 Approved
0.7255 Intermediate Similarity NPD6083 Phase 2
0.7255 Intermediate Similarity NPD6084 Phase 2
0.7248 Intermediate Similarity NPD6869 Approved
0.7248 Intermediate Similarity NPD6847 Approved
0.7248 Intermediate Similarity NPD5215 Approved
0.7248 Intermediate Similarity NPD6617 Approved
0.7248 Intermediate Similarity NPD8130 Phase 1
0.7248 Intermediate Similarity NPD5217 Approved
0.7248 Intermediate Similarity NPD5216 Approved
0.7234 Intermediate Similarity NPD4269 Approved
0.7234 Intermediate Similarity NPD4270 Approved
0.7228 Intermediate Similarity NPD5695 Phase 3
0.7228 Intermediate Similarity NPD1698 Clinical (unspecified phase)
0.72 Intermediate Similarity NPD4202 Approved
0.7188 Intermediate Similarity NPD5329 Approved
0.7184 Intermediate Similarity NPD5696 Approved
0.7182 Intermediate Similarity NPD6882 Approved
0.7182 Intermediate Similarity NPD8297 Approved
0.7174 Intermediate Similarity NPD4271 Approved
0.7174 Intermediate Similarity NPD4268 Approved
0.7174 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.7158 Intermediate Similarity NPD5362 Discontinued
0.7156 Intermediate Similarity NPD5134 Clinical (unspecified phase)
0.7156 Intermediate Similarity NPD5135 Approved
0.7156 Intermediate Similarity NPD5169 Approved
0.7129 Intermediate Similarity NPD5282 Discontinued
0.7128 Intermediate Similarity NPD5369 Approved
0.7113 Intermediate Similarity NPD5280 Approved
0.7113 Intermediate Similarity NPD4694 Approved
0.71 Intermediate Similarity NPD6079 Approved
0.7091 Intermediate Similarity NPD5127 Approved
0.7071 Intermediate Similarity NPD5328 Approved
0.7053 Intermediate Similarity NPD4223 Phase 3
0.7053 Intermediate Similarity NPD4221 Approved
0.7021 Intermediate Similarity NPD5790 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD4252 Approved
0.701 Intermediate Similarity NPD1696 Phase 3
0.6991 Remote Similarity NPD6274 Approved
0.6964 Remote Similarity NPD4632 Approved
0.6939 Remote Similarity NPD3618 Phase 1
0.6937 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6931 Remote Similarity NPD5281 Approved
0.6931 Remote Similarity NPD5284 Approved
0.6907 Remote Similarity NPD4786 Approved
0.6903 Remote Similarity NPD5167 Approved
0.6875 Remote Similarity NPD3667 Approved
0.6863 Remote Similarity NPD5133 Approved
0.6842 Remote Similarity NPD4695 Discontinued
0.681 Remote Similarity NPD7101 Approved
0.681 Remote Similarity NPD7100 Approved
0.6804 Remote Similarity NPD5332 Approved
0.6804 Remote Similarity NPD5331 Approved
0.6804 Remote Similarity NPD7154 Phase 3
0.6804 Remote Similarity NPD4788 Approved
0.68 Remote Similarity NPD4518 Approved
0.6789 Remote Similarity NPD6008 Approved
0.6783 Remote Similarity NPD6009 Approved
0.6783 Remote Similarity NPD6317 Approved
0.6771 Remote Similarity NPD4790 Discontinued
0.6768 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6768 Remote Similarity NPD5205 Approved
0.6768 Remote Similarity NPD4690 Approved
0.6768 Remote Similarity NPD4693 Phase 3
0.6768 Remote Similarity NPD4138 Approved
0.6768 Remote Similarity NPD4688 Approved
0.6768 Remote Similarity NPD4689 Approved
0.6752 Remote Similarity NPD6319 Approved
0.6752 Remote Similarity NPD6054 Approved
0.6727 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6726 Remote Similarity NPD6053 Discontinued
0.6724 Remote Similarity NPD6314 Approved
0.6724 Remote Similarity NPD6313 Approved
0.6724 Remote Similarity NPD6335 Approved
0.6723 Remote Similarity NPD7604 Phase 2
0.6701 Remote Similarity NPD4800 Clinical (unspecified phase)
0.6699 Remote Similarity NPD6399 Phase 3
0.6695 Remote Similarity NPD6016 Approved
0.6695 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6695 Remote Similarity NPD6015 Approved
0.6667 Remote Similarity NPD5091 Approved
0.6667 Remote Similarity NPD5168 Approved
0.6639 Remote Similarity NPD6370 Approved
0.6639 Remote Similarity NPD5988 Approved
0.6638 Remote Similarity NPD7115 Discovery
0.661 Remote Similarity NPD6059 Approved
0.6602 Remote Similarity NPD5693 Phase 1
0.66 Remote Similarity NPD4249 Approved
0.6571 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6569 Remote Similarity NPD1695 Approved
0.6569 Remote Similarity NPD6904 Approved
0.6569 Remote Similarity NPD6673 Approved
0.6569 Remote Similarity NPD6080 Approved
0.6566 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6562 Remote Similarity NPD4195 Approved
0.6555 Remote Similarity NPD5983 Phase 2
0.6555 Remote Similarity NPD6909 Approved
0.6555 Remote Similarity NPD6908 Approved
0.6535 Remote Similarity NPD4250 Approved
0.6535 Remote Similarity NPD4251 Approved
0.6529 Remote Similarity NPD7492 Approved
0.6525 Remote Similarity NPD4522 Approved
0.6517 Remote Similarity NPD7331 Phase 2
0.6505 Remote Similarity NPD5692 Phase 3
0.6505 Remote Similarity NPD4096 Approved
0.65 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6495 Remote Similarity NPD6930 Phase 2
0.6495 Remote Similarity NPD6931 Approved
0.6475 Remote Similarity NPD6616 Approved
0.6471 Remote Similarity NPD6672 Approved
0.6471 Remote Similarity NPD5737 Approved
0.6465 Remote Similarity NPD6695 Phase 3
0.6458 Remote Similarity NPD3617 Approved
0.6442 Remote Similarity NPD6050 Approved
0.6442 Remote Similarity NPD5694 Approved
0.6436 Remote Similarity NPD5330 Approved
0.6436 Remote Similarity NPD7521 Approved
0.6436 Remote Similarity NPD7334 Approved
0.6436 Remote Similarity NPD6409 Approved
0.6436 Remote Similarity NPD7146 Approved
0.6436 Remote Similarity NPD6684 Approved
0.6429 Remote Similarity NPD6412 Phase 2
0.6423 Remote Similarity NPD7078 Approved
0.6404 Remote Similarity NPD7341 Phase 2
0.64 Remote Similarity NPD3668 Phase 3
0.6392 Remote Similarity NPD6929 Approved
0.6383 Remote Similarity NPD6926 Approved
0.6383 Remote Similarity NPD6924 Approved
0.6371 Remote Similarity NPD7736 Approved
0.6341 Remote Similarity NPD6336 Discontinued
0.6327 Remote Similarity NPD8259 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