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: NPC315807

*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
NPT56 Individual Protein Beta-lactamase AmpC Escherichia coli K-12 Potency = 2238.7 nM PMID[447474]
NPT484 Individual Protein Luciferin 4-monooxygenase Photinus pyralis Potency n.a. 30131.3 nM PMID[447474]
NPT477 Individual Protein DNA dC->dU-editing enzyme APOBEC-3G Homo sapiens Potency n.a. 17782.8 nM PMID[447474]
NPT161 Individual Protein Rap guanine nucleotide exchange factor 4 Homo sapiens Potency n.a. 25118.9 nM PMID[447474]
NPT535 Individual Protein Parathyroid hormone receptor Homo sapiens Potency n.a. 79432.8 nM PMID[447474]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 14125.4 nM PMID[447474]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 2.9 nM PMID[447474]

☑ 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 NPC315807 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
0.9483 High Similarity NPC96705
0.9417 High Similarity NPC201667
0.9417 High Similarity NPC73413
0.9402 High Similarity NPC298796
0.9339 High Similarity NPC168259
0.9333 High Similarity NPC273772
0.9333 High Similarity NPC109675
0.9333 High Similarity NPC472518
0.9316 High Similarity NPC152306
0.9316 High Similarity NPC265547
0.928 High Similarity NPC19157
0.9274 High Similarity NPC32463
0.9256 High Similarity NPC27671
0.925 High Similarity NPC248429
0.925 High Similarity NPC96286
0.9244 High Similarity NPC180006
0.9244 High Similarity NPC235190
0.9244 High Similarity NPC163200
0.9237 High Similarity NPC281356
0.918 High Similarity NPC471827
0.918 High Similarity NPC471828
0.9174 High Similarity NPC173350
0.9174 High Similarity NPC290605
0.9174 High Similarity NPC154176
0.9167 High Similarity NPC144418
0.9145 High Similarity NPC128633
0.9127 High Similarity NPC469956
0.9113 High Similarity NPC472519
0.9106 High Similarity NPC471826
0.9098 High Similarity NPC111347
0.9098 High Similarity NPC291899
0.9091 High Similarity NPC13007
0.9091 High Similarity NPC257188
0.9062 High Similarity NPC234865
0.9055 High Similarity NPC469952
0.9055 High Similarity NPC469955
0.9016 High Similarity NPC50720
0.9008 High Similarity NPC187868
0.9008 High Similarity NPC52247
0.8992 High Similarity NPC286843
0.8984 High Similarity NPC131950
0.896 High Similarity NPC185066
0.896 High Similarity NPC199204
0.8952 High Similarity NPC101894
0.8952 High Similarity NPC188327
0.8952 High Similarity NPC234109
0.8934 High Similarity NPC150214
0.8923 High Similarity NPC474886
0.8917 High Similarity NPC59561
0.8917 High Similarity NPC172253
0.8915 High Similarity NPC66705
0.8906 High Similarity NPC296624
0.8906 High Similarity NPC318400
0.8906 High Similarity NPC472524
0.8906 High Similarity NPC133956
0.8906 High Similarity NPC471910
0.8906 High Similarity NPC207002
0.8906 High Similarity NPC167111
0.8898 High Similarity NPC250727
0.8889 High Similarity NPC168710
0.888 High Similarity NPC243688
0.888 High Similarity NPC121740
0.888 High Similarity NPC224774
0.888 High Similarity NPC258567
0.8871 High Similarity NPC244495
0.8871 High Similarity NPC93219
0.8837 High Similarity NPC74655
0.8837 High Similarity NPC287182
0.8837 High Similarity NPC260265
0.8837 High Similarity NPC47163
0.8837 High Similarity NPC100986
0.8837 High Similarity NPC319859
0.8837 High Similarity NPC195343
0.8837 High Similarity NPC84894
0.8837 High Similarity NPC164269
0.8837 High Similarity NPC127888
0.8837 High Similarity NPC166672
0.8837 High Similarity NPC18804
0.8837 High Similarity NPC198381
0.8837 High Similarity NPC267412
0.8828 High Similarity NPC14248
0.8819 High Similarity NPC80170
0.8819 High Similarity NPC113098
0.881 High Similarity NPC469453
0.881 High Similarity NPC60704
0.881 High Similarity NPC139595
0.881 High Similarity NPC157212
0.881 High Similarity NPC293642
0.8788 High Similarity NPC71903
0.8779 High Similarity NPC131198
0.8779 High Similarity NPC306365
0.877 High Similarity NPC319378
0.877 High Similarity NPC302107
0.8769 High Similarity NPC86892
0.8769 High Similarity NPC281241
0.8769 High Similarity NPC472424
0.8769 High Similarity NPC471625
0.8769 High Similarity NPC471909
0.876 High Similarity NPC31849
0.876 High Similarity NPC222036
0.876 High Similarity NPC7526
0.875 High Similarity NPC272650
0.875 High Similarity NPC29734
0.875 High Similarity NPC267336
0.873 High Similarity NPC289316
0.8722 High Similarity NPC472523
0.8722 High Similarity NPC170812
0.8722 High Similarity NPC310370
0.8722 High Similarity NPC183642
0.8722 High Similarity NPC136095
0.872 High Similarity NPC232692
0.872 High Similarity NPC202594
0.8712 High Similarity NPC35501
0.8712 High Similarity NPC278600
0.8712 High Similarity NPC103001
0.8712 High Similarity NPC307883
0.8712 High Similarity NPC37428
0.8712 High Similarity NPC144512
0.8712 High Similarity NPC137262
0.8712 High Similarity NPC47040
0.871 High Similarity NPC143725
0.8702 High Similarity NPC471630
0.8702 High Similarity NPC283019
0.8702 High Similarity NPC160727
0.8702 High Similarity NPC177281
0.8702 High Similarity NPC149320
0.8702 High Similarity NPC476455
0.8702 High Similarity NPC55615
0.8702 High Similarity NPC128529
0.8692 High Similarity NPC474600
0.8692 High Similarity NPC307412
0.8692 High Similarity NPC55149
0.8689 High Similarity NPC247553
0.8682 High Similarity NPC175159
0.8682 High Similarity NPC281558
0.8682 High Similarity NPC194277
0.8682 High Similarity NPC307289
0.8672 High Similarity NPC19242
0.8661 High Similarity NPC219923
0.8661 High Similarity NPC474623
0.8661 High Similarity NPC474651
0.8651 High Similarity NPC163248
0.8632 High Similarity NPC106141
0.8626 High Similarity NPC311430
0.8626 High Similarity NPC224941
0.8626 High Similarity NPC469675
0.8615 High Similarity NPC163557
0.8615 High Similarity NPC2363
0.8615 High Similarity NPC55147
0.8615 High Similarity NPC54503
0.8615 High Similarity NPC469449
0.8607 High Similarity NPC295259
0.8605 High Similarity NPC472517
0.8595 High Similarity NPC471498
0.8595 High Similarity NPC471503
0.8594 High Similarity NPC474289
0.8593 High Similarity NPC110067
0.8593 High Similarity NPC91492
0.8593 High Similarity NPC256555
0.8593 High Similarity NPC7439
0.8593 High Similarity NPC34245
0.8583 High Similarity NPC194841
0.8582 High Similarity NPC138149
0.8582 High Similarity NPC155552
0.8571 High Similarity NPC279573
0.8571 High Similarity NPC211110
0.8561 High Similarity NPC78746
0.8561 High Similarity NPC26954
0.8561 High Similarity NPC38099
0.8561 High Similarity NPC283331
0.8561 High Similarity NPC188380
0.8561 High Similarity NPC223616
0.8561 High Similarity NPC224543
0.856 High Similarity NPC76465
0.856 High Similarity NPC38761
0.855 High Similarity NPC326600
0.855 High Similarity NPC213173
0.855 High Similarity NPC184677
0.855 High Similarity NPC224475
0.855 High Similarity NPC50896
0.855 High Similarity NPC180716
0.855 High Similarity NPC98179
0.855 High Similarity NPC204353
0.855 High Similarity NPC62366
0.855 High Similarity NPC253574
0.8547 High Similarity NPC149545
0.8538 High Similarity NPC319969
0.8538 High Similarity NPC123954
0.8538 High Similarity NPC278556
0.8537 High Similarity NPC473290
0.8537 High Similarity NPC471504
0.8529 High Similarity NPC471824
0.8527 High Similarity NPC244799
0.8527 High Similarity NPC476399
0.8527 High Similarity NPC240722
0.8525 High Similarity NPC74821
0.8519 High Similarity NPC93640
0.8519 High Similarity NPC20631
0.8507 High Similarity NPC312881
0.8496 Intermediate Similarity NPC225106

  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 NPC315807 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
0.9008 High Similarity NPD422 Phase 1
0.8661 High Similarity NPD1008 Clinical (unspecified phase)
0.8644 High Similarity NPD5535 Approved
0.8561 High Similarity NPD3748 Approved
0.8527 High Similarity NPD1296 Phase 2
0.8527 High Similarity NPD6859 Clinical (unspecified phase)
0.8525 High Similarity NPD1548 Phase 1
0.8473 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.8473 Intermediate Similarity NPD5124 Phase 1
0.8425 Intermediate Similarity NPD3267 Approved
0.8425 Intermediate Similarity NPD3266 Approved
0.8346 Intermediate Similarity NPD3225 Approved
0.8281 Intermediate Similarity NPD2797 Approved
0.8254 Intermediate Similarity NPD1610 Phase 2
0.8248 Intermediate Similarity NPD3750 Approved
0.8231 Intermediate Similarity NPD4908 Phase 1
0.8222 Intermediate Similarity NPD2796 Approved
0.8205 Intermediate Similarity NPD9697 Approved
0.8175 Intermediate Similarity NPD1652 Phase 2
0.8106 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.8106 Intermediate Similarity NPD3268 Approved
0.7985 Intermediate Similarity NPD4307 Phase 2
0.7955 Intermediate Similarity NPD6832 Phase 2
0.7943 Intermediate Similarity NPD6799 Approved
0.7917 Intermediate Similarity NPD8158 Clinical (unspecified phase)
0.7914 Intermediate Similarity NPD1243 Approved
0.7899 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7899 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7887 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7842 Intermediate Similarity NPD1549 Phase 2
0.7833 Intermediate Similarity NPD3134 Approved
0.782 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7808 Intermediate Similarity NPD7411 Suspended
0.7794 Intermediate Similarity NPD4340 Discontinued
0.7786 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD920 Approved
0.7769 Intermediate Similarity NPD1358 Approved
0.7762 Intermediate Similarity NPD5401 Approved
0.7755 Intermediate Similarity NPD6801 Discontinued
0.7754 Intermediate Similarity NPD4308 Phase 3
0.7754 Intermediate Similarity NPD1510 Phase 2
0.7754 Intermediate Similarity NPD7033 Discontinued
0.7746 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7744 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.774 Intermediate Similarity NPD6599 Discontinued
0.7734 Intermediate Similarity NPD5691 Approved
0.7721 Intermediate Similarity NPD1240 Approved
0.7721 Intermediate Similarity NPD1613 Approved
0.7721 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7704 Intermediate Similarity NPD6798 Discontinued
0.7703 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7703 Intermediate Similarity NPD7819 Suspended
0.7698 Intermediate Similarity NPD1551 Phase 2
0.7692 Intermediate Similarity NPD1611 Approved
0.7674 Intermediate Similarity NPD17 Approved
0.7655 Intermediate Similarity NPD5403 Approved
0.7651 Intermediate Similarity NPD3817 Phase 2
0.7639 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7639 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.763 Intermediate Similarity NPD4625 Phase 3
0.7615 Intermediate Similarity NPD3496 Discontinued
0.7609 Intermediate Similarity NPD1607 Approved
0.7606 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.76 Intermediate Similarity NPD7768 Phase 2
0.7594 Intermediate Similarity NPD1203 Approved
0.7589 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7586 Intermediate Similarity NPD1940 Clinical (unspecified phase)
0.7576 Intermediate Similarity NPD4749 Approved
0.7568 Intermediate Similarity NPD7615 Clinical (unspecified phase)
0.755 Intermediate Similarity NPD7075 Discontinued
0.754 Intermediate Similarity NPD1241 Discontinued
0.7538 Intermediate Similarity NPD4626 Approved
0.7536 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7536 Intermediate Similarity NPD1933 Approved
0.7533 Intermediate Similarity NPD4288 Approved
0.7519 Intermediate Similarity NPD1894 Discontinued
0.75 Intermediate Similarity NPD1608 Approved
0.75 Intermediate Similarity NPD5451 Approved
0.75 Intermediate Similarity NPD9717 Approved
0.7483 Intermediate Similarity NPD1653 Approved
0.7481 Intermediate Similarity NPD3847 Discontinued
0.7481 Intermediate Similarity NPD3018 Phase 2
0.7464 Intermediate Similarity NPD4060 Phase 1
0.7448 Intermediate Similarity NPD7212 Phase 2
0.7448 Intermediate Similarity NPD7213 Phase 3
0.7448 Intermediate Similarity NPD1511 Approved
0.7445 Intermediate Similarity NPD2313 Discontinued
0.7434 Intermediate Similarity NPD3749 Approved
0.7424 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD2684 Approved
0.7415 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.741 Intermediate Similarity NPD6355 Discontinued
0.7407 Intermediate Similarity NPD1019 Discontinued
0.74 Intermediate Similarity NPD1934 Approved
0.7397 Intermediate Similarity NPD7447 Phase 1
0.7391 Intermediate Similarity NPD6233 Phase 2
0.7386 Intermediate Similarity NPD919 Approved
0.7376 Intermediate Similarity NPD2799 Discontinued
0.7372 Intermediate Similarity NPD7095 Approved
0.7372 Intermediate Similarity NPD3027 Phase 3
0.7368 Intermediate Similarity NPD2981 Phase 2
0.7368 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7361 Intermediate Similarity NPD7466 Approved
0.7361 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7361 Intermediate Similarity NPD4628 Phase 3
0.7353 Intermediate Similarity NPD2861 Phase 2
0.7351 Intermediate Similarity NPD2801 Approved
0.7351 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7347 Intermediate Similarity NPD1512 Approved
0.7347 Intermediate Similarity NPD7314 Clinical (unspecified phase)
0.7329 Intermediate Similarity NPD7837 Clinical (unspecified phase)
0.7328 Intermediate Similarity NPD5585 Approved
0.7324 Intermediate Similarity NPD2935 Discontinued
0.7323 Intermediate Similarity NPD7843 Approved
0.732 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7319 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7313 Intermediate Similarity NPD2982 Phase 2
0.7313 Intermediate Similarity NPD2983 Phase 2
0.7303 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7303 Intermediate Similarity NPD5402 Approved
0.7293 Intermediate Similarity NPD1535 Discovery
0.7287 Intermediate Similarity NPD2557 Approved
0.7273 Intermediate Similarity NPD1778 Approved
0.7267 Intermediate Similarity NPD4380 Phase 2
0.7266 Intermediate Similarity NPD5283 Phase 1
0.7261 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.726 Intermediate Similarity NPD6666 Approved
0.726 Intermediate Similarity NPD6667 Approved
0.7259 Intermediate Similarity NPD8651 Approved
0.7252 Intermediate Similarity NPD6581 Approved
0.7252 Intermediate Similarity NPD6580 Approved
0.7239 Intermediate Similarity NPD1481 Phase 2
0.7233 Intermediate Similarity NPD5844 Phase 1
0.7231 Intermediate Similarity NPD3596 Phase 2
0.7214 Intermediate Similarity NPD4140 Approved
0.7213 Intermediate Similarity NPD846 Approved
0.7213 Intermediate Similarity NPD940 Approved
0.7208 Intermediate Similarity NPD6971 Discontinued
0.7203 Intermediate Similarity NPD6100 Approved
0.7203 Intermediate Similarity NPD6099 Approved
0.72 Intermediate Similarity NPD290 Approved
0.7197 Intermediate Similarity NPD6830 Clinical (unspecified phase)
0.7183 Intermediate Similarity NPD2200 Suspended
0.7183 Intermediate Similarity NPD7097 Phase 1
0.7179 Intermediate Similarity NPD7199 Phase 2
0.7176 Intermediate Similarity NPD5536 Phase 2
0.7164 Intermediate Similarity NPD1091 Approved
0.7164 Intermediate Similarity NPD1281 Approved
0.7163 Intermediate Similarity NPD4622 Approved
0.7163 Intermediate Similarity NPD4618 Approved
0.7162 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.716 Intermediate Similarity NPD7549 Discontinued
0.7154 Intermediate Similarity NPD7157 Approved
0.7153 Intermediate Similarity NPD2798 Approved
0.7143 Intermediate Similarity NPD8032 Phase 2
0.7143 Intermediate Similarity NPD4062 Phase 3
0.7143 Intermediate Similarity NPD5846 Approved
0.7143 Intermediate Similarity NPD6516 Phase 2
0.7134 Intermediate Similarity NPD7229 Phase 3
0.7124 Intermediate Similarity NPD1465 Phase 2
0.7122 Intermediate Similarity NPD5163 Phase 2
0.712 Intermediate Similarity NPD968 Approved
0.7115 Intermediate Similarity NPD5494 Approved
0.7111 Intermediate Similarity NPD3972 Approved
0.7095 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7089 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD3226 Approved
0.7083 Intermediate Similarity NPD4477 Approved
0.7083 Intermediate Similarity NPD4476 Approved
0.7071 Intermediate Similarity NPD3374 Clinical (unspecified phase)
0.7071 Intermediate Similarity NPD3764 Approved
0.7068 Intermediate Similarity NPD3443 Approved
0.7068 Intermediate Similarity NPD3445 Approved
0.7068 Intermediate Similarity NPD3049 Approved
0.7068 Intermediate Similarity NPD3444 Approved
0.7063 Intermediate Similarity NPD5689 Approved
0.7063 Intermediate Similarity NPD5688 Approved
0.7059 Intermediate Similarity NPD6582 Phase 2
0.7059 Intermediate Similarity NPD4359 Approved
0.7059 Intermediate Similarity NPD6583 Phase 3
0.7055 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.705 Intermediate Similarity NPD2614 Approved
0.7044 Intermediate Similarity NPD7784 Clinical (unspecified phase)
0.7034 Intermediate Similarity NPD5763 Approved
0.7034 Intermediate Similarity NPD2346 Discontinued
0.7034 Intermediate Similarity NPD5762 Approved
0.7034 Intermediate Similarity NPD2355 Clinical (unspecified phase)
0.7034 Intermediate Similarity NPD2353 Approved
0.7032 Intermediate Similarity NPD3882 Suspended
0.7029 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD6232 Discontinued
0.7023 Intermediate Similarity NPD6671 Approved
0.7023 Intermediate Similarity NPD6387 Discontinued
0.7019 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7007 Intermediate Similarity NPD1876 Approved
0.7007 Intermediate Similarity NPD1283 Approved
0.7007 Intermediate Similarity NPD3892 Phase 2
0.6992 Remote Similarity NPD9545 Approved
0.6986 Remote Similarity NPD2424 Discontinued
0.6978 Remote Similarity NPD2237 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