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: NPC82899

*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
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 9770 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency n.a. 1737.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 2187.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 21872.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 61130.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 54941 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 769.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 43641.2 nM PubChem BioAssay data set

☑ 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 NPC82899 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 NPC270699
0.9903 High Similarity NPC1082
0.9903 High Similarity NPC305912
0.9806 High Similarity NPC196246
0.9806 High Similarity NPC93084
0.9806 High Similarity NPC214067
0.9806 High Similarity NPC251854
0.9709 High Similarity NPC10251
0.9709 High Similarity NPC17417
0.9612 High Similarity NPC56493
0.9515 High Similarity NPC119271
0.9439 High Similarity NPC153053
0.9429 High Similarity NPC174099
0.932 High Similarity NPC31786
0.9259 High Similarity NPC307651
0.9252 High Similarity NPC321852
0.9159 High Similarity NPC260818
0.8972 High Similarity NPC469636
0.8972 High Similarity NPC265407
0.8972 High Similarity NPC83628
0.8972 High Similarity NPC85493
0.8932 High Similarity NPC146351
0.8857 High Similarity NPC301943
0.8857 High Similarity NPC474365
0.8857 High Similarity NPC89886
0.8835 High Similarity NPC225060
0.8835 High Similarity NPC35448
0.8835 High Similarity NPC78701
0.8829 High Similarity NPC210092
0.8762 High Similarity NPC45613
0.8738 High Similarity NPC249912
0.8738 High Similarity NPC92754
0.8738 High Similarity NPC276775
0.8649 High Similarity NPC128368
0.8636 High Similarity NPC474157
0.8636 High Similarity NPC210089
0.8611 High Similarity NPC37622
0.8611 High Similarity NPC30594
0.8571 High Similarity NPC325497
0.8544 High Similarity NPC130398
0.8534 High Similarity NPC473243
0.8519 High Similarity NPC209632
0.8519 High Similarity NPC269457
0.8505 High Similarity NPC60679
0.8491 Intermediate Similarity NPC42211
0.8491 Intermediate Similarity NPC70624
0.8468 Intermediate Similarity NPC167504
0.8462 Intermediate Similarity NPC50872
0.8426 Intermediate Similarity NPC114594
0.8421 Intermediate Similarity NPC149691
0.8396 Intermediate Similarity NPC203925
0.8396 Intermediate Similarity NPC118343
0.8393 Intermediate Similarity NPC79496
0.8347 Intermediate Similarity NPC169913
0.8319 Intermediate Similarity NPC272524
0.8318 Intermediate Similarity NPC282895
0.8288 Intermediate Similarity NPC269023
0.8288 Intermediate Similarity NPC99846
0.8288 Intermediate Similarity NPC474364
0.8264 Intermediate Similarity NPC275576
0.8264 Intermediate Similarity NPC476599
0.8246 Intermediate Similarity NPC237366
0.8246 Intermediate Similarity NPC308744
0.8241 Intermediate Similarity NPC188895
0.8182 Intermediate Similarity NPC295664
0.8182 Intermediate Similarity NPC246166
0.8174 Intermediate Similarity NPC306740
0.8174 Intermediate Similarity NPC474685
0.8174 Intermediate Similarity NPC474095
0.8158 Intermediate Similarity NPC161611
0.8142 Intermediate Similarity NPC476003
0.8136 Intermediate Similarity NPC204784
0.8131 Intermediate Similarity NPC229242
0.813 Intermediate Similarity NPC51448
0.813 Intermediate Similarity NPC115797
0.8115 Intermediate Similarity NPC121272
0.8087 Intermediate Similarity NPC474363
0.8087 Intermediate Similarity NPC196075
0.8087 Intermediate Similarity NPC477411
0.8058 Intermediate Similarity NPC220893
0.8058 Intermediate Similarity NPC173443
0.8049 Intermediate Similarity NPC51292
0.8017 Intermediate Similarity NPC228936
0.8016 Intermediate Similarity NPC472394
0.8 Intermediate Similarity NPC147561
0.8 Intermediate Similarity NPC272946
0.8 Intermediate Similarity NPC42234
0.7982 Intermediate Similarity NPC473325
0.7967 Intermediate Similarity NPC470765
0.7949 Intermediate Similarity NPC135730
0.7949 Intermediate Similarity NPC100353
0.7949 Intermediate Similarity NPC226093
0.7937 Intermediate Similarity NPC470278
0.7913 Intermediate Similarity NPC212415
0.7909 Intermediate Similarity NPC304873
0.7909 Intermediate Similarity NPC284477
0.7903 Intermediate Similarity NPC470753
0.7903 Intermediate Similarity NPC473220
0.7899 Intermediate Similarity NPC254233
0.7891 Intermediate Similarity NPC329913
0.7876 Intermediate Similarity NPC470391
0.7874 Intermediate Similarity NPC238370
0.7874 Intermediate Similarity NPC477360
0.787 Intermediate Similarity NPC270654
0.7869 Intermediate Similarity NPC472703
0.7869 Intermediate Similarity NPC223351
0.7864 Intermediate Similarity NPC89377
0.7857 Intermediate Similarity NPC475508
0.7851 Intermediate Similarity NPC144547
0.7845 Intermediate Similarity NPC13784
0.7845 Intermediate Similarity NPC474176
0.7838 Intermediate Similarity NPC255676
0.7833 Intermediate Similarity NPC202015
0.7829 Intermediate Similarity NPC477896
0.7829 Intermediate Similarity NPC477893
0.7826 Intermediate Similarity NPC243355
0.7815 Intermediate Similarity NPC45794
0.7815 Intermediate Similarity NPC469574
0.7815 Intermediate Similarity NPC228318
0.7812 Intermediate Similarity NPC477364
0.7805 Intermediate Similarity NPC471466
0.7805 Intermediate Similarity NPC472704
0.7805 Intermediate Similarity NPC51079
0.7795 Intermediate Similarity NPC475478
0.7769 Intermediate Similarity NPC238861
0.7769 Intermediate Similarity NPC77000
0.7769 Intermediate Similarity NPC289432
0.7769 Intermediate Similarity NPC988
0.7768 Intermediate Similarity NPC329282
0.7767 Intermediate Similarity NPC318107
0.7759 Intermediate Similarity NPC66208
0.7759 Intermediate Similarity NPC158282
0.7759 Intermediate Similarity NPC474314
0.7757 Intermediate Similarity NPC261181
0.7752 Intermediate Similarity NPC472591
0.7752 Intermediate Similarity NPC477368
0.7752 Intermediate Similarity NPC48929
0.7752 Intermediate Similarity NPC477359
0.7752 Intermediate Similarity NPC126516
0.7752 Intermediate Similarity NPC474608
0.7752 Intermediate Similarity NPC203486
0.7736 Intermediate Similarity NPC119631
0.7734 Intermediate Similarity NPC233860
0.7734 Intermediate Similarity NPC233692
0.7734 Intermediate Similarity NPC475569
0.7734 Intermediate Similarity NPC239358
0.7727 Intermediate Similarity NPC217621
0.7717 Intermediate Similarity NPC471832
0.7717 Intermediate Similarity NPC473247
0.7692 Intermediate Similarity NPC472577
0.7692 Intermediate Similarity NPC17877
0.7692 Intermediate Similarity NPC291638
0.7692 Intermediate Similarity NPC232888
0.7692 Intermediate Similarity NPC475262
0.7692 Intermediate Similarity NPC290833
0.7692 Intermediate Similarity NPC195647
0.7692 Intermediate Similarity NPC265459
0.7692 Intermediate Similarity NPC311339
0.7692 Intermediate Similarity NPC66761
0.7692 Intermediate Similarity NPC270364
0.7692 Intermediate Similarity NPC477367
0.7692 Intermediate Similarity NPC473216
0.7692 Intermediate Similarity NPC473399
0.768 Intermediate Similarity NPC100402
0.768 Intermediate Similarity NPC9180
0.7674 Intermediate Similarity NPC472248
0.7674 Intermediate Similarity NPC472656
0.767 Intermediate Similarity NPC294134
0.767 Intermediate Similarity NPC58616
0.7667 Intermediate Similarity NPC152812
0.7661 Intermediate Similarity NPC228739
0.7661 Intermediate Similarity NPC328107
0.7661 Intermediate Similarity NPC318067
0.7656 Intermediate Similarity NPC469519
0.7652 Intermediate Similarity NPC472395
0.7652 Intermediate Similarity NPC472371
0.7642 Intermediate Similarity NPC240108
0.7642 Intermediate Similarity NPC213156
0.7634 Intermediate Similarity NPC285221
0.7634 Intermediate Similarity NPC477358
0.7634 Intermediate Similarity NPC472374
0.7634 Intermediate Similarity NPC194769
0.7634 Intermediate Similarity NPC472372
0.7623 Intermediate Similarity NPC232958
0.7619 Intermediate Similarity NPC304760
0.7619 Intermediate Similarity NPC472706
0.7619 Intermediate Similarity NPC204579
0.7615 Intermediate Similarity NPC136608
0.7615 Intermediate Similarity NPC472250
0.7615 Intermediate Similarity NPC38420
0.7615 Intermediate Similarity NPC311492
0.7615 Intermediate Similarity NPC153617
0.7615 Intermediate Similarity NPC324898
0.7615 Intermediate Similarity NPC134937
0.7615 Intermediate Similarity NPC298547
0.7615 Intermediate Similarity NPC28836
0.7611 Intermediate Similarity NPC85977
0.7603 Intermediate Similarity NPC293424
0.76 Intermediate Similarity NPC470163
0.76 Intermediate Similarity NPC470162

  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 NPC82899 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
0.9709 High Similarity NPD2182 Approved
0.932 High Similarity NPD164 Approved
0.9159 High Similarity NPD2181 Clinical (unspecified phase)
0.8396 Intermediate Similarity NPD1238 Approved
0.7965 Intermediate Similarity NPD6831 Clinical (unspecified phase)
0.7913 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.7895 Intermediate Similarity NPD2067 Discontinued
0.7769 Intermediate Similarity NPD3412 Clinical (unspecified phase)
0.7767 Intermediate Similarity NPD9259 Approved
0.7767 Intermediate Similarity NPD9257 Approved
0.7757 Intermediate Similarity NPD1202 Approved
0.7717 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.7642 Intermediate Similarity NPD6287 Discontinued
0.7642 Intermediate Similarity NPD3673 Approved
0.7642 Intermediate Similarity NPD518 Clinical (unspecified phase)
0.7642 Intermediate Similarity NPD3672 Approved
0.7615 Intermediate Similarity NPD1989 Approved
0.7563 Intermediate Similarity NPD690 Clinical (unspecified phase)
0.7563 Intermediate Similarity NPD5951 Approved
0.7524 Intermediate Similarity NPD1087 Approved
0.7522 Intermediate Similarity NPD6647 Phase 2
0.7477 Intermediate Similarity NPD9258 Approved
0.7477 Intermediate Similarity NPD9256 Approved
0.7456 Intermediate Similarity NPD5909 Discontinued
0.7442 Intermediate Similarity NPD7008 Discontinued
0.7411 Intermediate Similarity NPD2066 Phase 3
0.7368 Intermediate Similarity NPD1929 Approved
0.7368 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD1930 Approved
0.7364 Intermediate Similarity NPD6832 Phase 2
0.7344 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.7339 Intermediate Similarity NPD7631 Approved
0.7323 Intermediate Similarity NPD1876 Approved
0.7317 Intermediate Similarity NPD9545 Approved
0.7315 Intermediate Similarity NPD1086 Approved
0.7315 Intermediate Similarity NPD1090 Approved
0.7315 Intermediate Similarity NPD1089 Approved
0.7302 Intermediate Similarity NPD6637 Approved
0.7273 Intermediate Similarity NPD5122 Clinical (unspecified phase)
0.7252 Intermediate Similarity NPD3764 Approved
0.7248 Intermediate Similarity NPD7609 Phase 3
0.7222 Intermediate Similarity NPD800 Approved
0.7207 Intermediate Similarity NPD9260 Approved
0.7206 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.72 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.7194 Intermediate Similarity NPD7236 Approved
0.7188 Intermediate Similarity NPD2198 Approved
0.7188 Intermediate Similarity NPD2199 Approved
0.7182 Intermediate Similarity NPD1088 Approved
0.7179 Intermediate Similarity NPD3134 Approved
0.7168 Intermediate Similarity NPD5926 Approved
0.7155 Intermediate Similarity NPD1237 Approved
0.7154 Intermediate Similarity NPD9493 Approved
0.7143 Intermediate Similarity NPD2979 Phase 3
0.7143 Intermediate Similarity NPD7457 Clinical (unspecified phase)
0.7131 Intermediate Similarity NPD2629 Approved
0.713 Intermediate Similarity NPD1932 Approved
0.7111 Intermediate Similarity NPD2567 Approved
0.7111 Intermediate Similarity NPD2569 Approved
0.7087 Intermediate Similarity NPD9490 Approved
0.7083 Intermediate Similarity NPD4141 Clinical (unspecified phase)
0.708 Intermediate Similarity NPD2346 Discontinued
0.708 Intermediate Similarity NPD7702 Clinical (unspecified phase)
0.7077 Intermediate Similarity NPD1019 Discontinued
0.7077 Intermediate Similarity NPD5740 Clinical (unspecified phase)
0.7077 Intermediate Similarity NPD6085 Phase 2
0.7064 Intermediate Similarity NPD5347 Phase 2
0.7064 Intermediate Similarity NPD5346 Phase 2
0.7059 Intermediate Similarity NPD2799 Discontinued
0.7059 Intermediate Similarity NPD2329 Discontinued
0.7054 Intermediate Similarity NPD1693 Approved
0.7049 Intermediate Similarity NPD1241 Discontinued
0.7045 Intermediate Similarity NPD6039 Approved
0.7031 Intermediate Similarity NPD3972 Approved
0.7018 Intermediate Similarity NPD9495 Approved
0.7015 Intermediate Similarity NPD3373 Approved
0.7 Intermediate Similarity NPD5236 Approved
0.7 Intermediate Similarity NPD1317 Discontinued
0.7 Intermediate Similarity NPD5235 Approved
0.7 Intermediate Similarity NPD5237 Approved
0.7 Intermediate Similarity NPD5239 Approved
0.7 Intermediate Similarity NPD5240 Approved
0.6992 Remote Similarity NPD2313 Discontinued
0.6984 Remote Similarity NPD5691 Approved
0.6981 Remote Similarity NPD9491 Approved
0.6975 Remote Similarity NPD1358 Approved
0.6967 Remote Similarity NPD7094 Approved
0.6967 Remote Similarity NPD6858 Approved
0.6967 Remote Similarity NPD5277 Phase 2
0.6964 Remote Similarity NPD1563 Approved
0.696 Remote Similarity NPD2347 Approved
0.6953 Remote Similarity NPD1281 Approved
0.6953 Remote Similarity NPD4807 Approved
0.6953 Remote Similarity NPD4806 Approved
0.6947 Remote Similarity NPD2798 Approved
0.6944 Remote Similarity NPD7239 Suspended
0.6942 Remote Similarity NPD2201 Approved
0.694 Remote Similarity NPD7713 Phase 3
0.694 Remote Similarity NPD7961 Discontinued
0.6935 Remote Similarity NPD4198 Discontinued
0.6929 Remote Similarity NPD5305 Approved
0.6929 Remote Similarity NPD5306 Approved
0.6923 Remote Similarity NPD5667 Approved
0.6923 Remote Similarity NPD5738 Clinical (unspecified phase)
0.6903 Remote Similarity NPD688 Clinical (unspecified phase)
0.6899 Remote Similarity NPD9717 Approved
0.6891 Remote Similarity NPD6685 Approved
0.6889 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6881 Remote Similarity NPD650 Approved
0.6881 Remote Similarity NPD4793 Discontinued
0.687 Remote Similarity NPD553 Approved
0.687 Remote Similarity NPD3267 Approved
0.687 Remote Similarity NPD3266 Approved
0.687 Remote Similarity NPD552 Approved
0.687 Remote Similarity NPD9567 Approved
0.687 Remote Similarity NPD2797 Approved
0.686 Remote Similarity NPD4234 Approved
0.686 Remote Similarity NPD4233 Approved
0.6855 Remote Similarity NPD4766 Approved
0.685 Remote Similarity NPD5585 Approved
0.6846 Remote Similarity NPD182 Clinical (unspecified phase)
0.6838 Remote Similarity NPD4622 Approved
0.6838 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6838 Remote Similarity NPD4618 Approved
0.6827 Remote Similarity NPD225 Approved
0.6827 Remote Similarity NPD227 Approved
0.6825 Remote Similarity NPD6065 Approved
0.6822 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6812 Remote Similarity NPD3748 Approved
0.681 Remote Similarity NPD7798 Approved
0.6809 Remote Similarity NPD4628 Phase 3
0.6809 Remote Similarity NPD7003 Approved
0.6806 Remote Similarity NPD6273 Approved
0.6797 Remote Similarity NPD17 Approved
0.6794 Remote Similarity NPD1283 Approved
0.6788 Remote Similarity NPD3528 Clinical (unspecified phase)
0.6786 Remote Similarity NPD1239 Approved
0.6783 Remote Similarity NPD3495 Discontinued
0.6783 Remote Similarity NPD1565 Approved
0.6783 Remote Similarity NPD1566 Phase 3
0.6783 Remote Similarity NPD1564 Approved
0.6781 Remote Similarity NPD6591 Clinical (unspecified phase)
0.678 Remote Similarity NPD9261 Approved
0.6774 Remote Similarity NPD2652 Approved
0.6774 Remote Similarity NPD2650 Approved
0.6769 Remote Similarity NPD4878 Approved
0.6765 Remote Similarity NPD4307 Phase 2
0.6763 Remote Similarity NPD2531 Phase 2
0.6763 Remote Similarity NPD2935 Discontinued
0.6763 Remote Similarity NPD2438 Suspended
0.6744 Remote Similarity NPD4136 Approved
0.6744 Remote Similarity NPD4135 Approved
0.6744 Remote Similarity NPD4106 Approved
0.6741 Remote Similarity NPD3268 Approved
0.6739 Remote Similarity NPD2670 Approved
0.6739 Remote Similarity NPD5689 Approved
0.6739 Remote Similarity NPD5688 Approved
0.6738 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6727 Remote Similarity NPD1282 Approved
0.6726 Remote Similarity NPD1508 Approved
0.6723 Remote Similarity NPD3048 Approved
0.6723 Remote Similarity NPD3047 Approved
0.6723 Remote Similarity NPD3046 Approved
0.6721 Remote Similarity NPD3646 Clinical (unspecified phase)
0.6721 Remote Similarity NPD1756 Approved
0.6721 Remote Similarity NPD1752 Approved
0.6715 Remote Similarity NPD230 Phase 1
0.6715 Remote Similarity NPD6355 Discontinued
0.6714 Remote Similarity NPD7611 Approved
0.6694 Remote Similarity NPD2607 Approved
0.6691 Remote Similarity NPD8032 Phase 2
0.669 Remote Similarity NPD8166 Discontinued
0.6667 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3971 Phase 1
0.6667 Remote Similarity NPD4626 Approved
0.6667 Remote Similarity NPD3226 Approved
0.6667 Remote Similarity NPD6414 Clinical (unspecified phase)
0.6643 Remote Similarity NPD3887 Approved
0.6641 Remote Similarity NPD1608 Approved
0.6641 Remote Similarity NPD1894 Discontinued
0.6639 Remote Similarity NPD5765 Approved
0.6636 Remote Similarity NPD226 Approved
0.6621 Remote Similarity NPD2532 Approved
0.6621 Remote Similarity NPD2534 Approved
0.6621 Remote Similarity NPD2533 Approved
0.6617 Remote Similarity NPD6362 Approved
0.6617 Remote Similarity NPD1203 Approved
0.6615 Remote Similarity NPD3496 Discontinued
0.6614 Remote Similarity NPD4574 Approved
0.6614 Remote Similarity NPD405 Clinical (unspecified phase)
0.6614 Remote Similarity NPD4576 Approved
0.6613 Remote Similarity NPD9508 Approved
0.6613 Remote Similarity NPD969 Suspended
0.66 Remote Similarity NPD7819 Suspended
0.6597 Remote Similarity NPD7440 Discontinued
0.6596 Remote Similarity NPD1471 Phase 3
0.6594 Remote Similarity NPD1933 Approved
0.6594 Remote Similarity NPD447 Suspended
0.6591 Remote Similarity NPD4359 Approved
0.6589 Remote Similarity NPD4102 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