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: NPC314946

*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
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 816.58 nM PMID[571455]
NPT367 Cell Line MDA-N Homo sapiens GI50 n.a. 1177.61 nM PMID[571455]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 155.24 nM PMID[571455]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 970.51 nM PMID[571455]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 948.42 nM PMID[571455]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 1452.11 nM PMID[571455]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 437.52 nM PMID[571455]
NPT90 Cell Line DU-145 Homo sapiens GI50 n.a. 258.23 nM PMID[571455]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 625.17 nM PMID[571455]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 574.12 nM PMID[571455]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 351.56 nM PMID[571455]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 651.63 nM PMID[571455]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 1475.71 nM PMID[571455]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 2128.14 nM PMID[571455]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 372.39 nM PMID[571455]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 1409.29 nM PMID[571455]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 891.25 nM PMID[571455]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 489.78 nM PMID[571455]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 542.0 nM PMID[571455]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 1250.26 nM PMID[571455]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 n.a. 1140.25 nM PMID[571455]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 1520.55 nM PMID[571455]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 1061.7 nM PMID[571455]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 532.11 nM PMID[571455]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 1119.44 nM PMID[571455]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 172.19 nM PMID[571455]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 748.17 nM PMID[571455]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 1355.19 nM PMID[571455]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 1078.95 nM PMID[571455]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 1482.52 nM PMID[571455]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 731.14 nM PMID[571455]
NPT457 Cell Line BT-549 Homo sapiens GI50 n.a. 1069.05 nM PMID[571455]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 1224.62 nM PMID[571455]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 58.88 nM PMID[571455]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 410.2 nM PMID[571455]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 1636.82 nM PMID[571455]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 184.93 nM PMID[571455]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 1270.57 nM PMID[571455]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 1116.86 nM PMID[571455]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 654.64 nM PMID[571455]
NPT306 Cell Line PC-3 Homo sapiens GI50 n.a. 1352.07 nM PMID[571455]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 157.04 nM PMID[571455]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 1954.34 nM PMID[571455]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 9.817 nM PMID[571455]
NPT396 Cell Line T47D Homo sapiens GI50 n.a. 1527.57 nM PMID[571455]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 1124.6 nM PMID[571455]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 264.85 nM PMID[571455]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 1056.82 nM PMID[571455]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 1025.65 nM PMID[571455]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 799.83 nM PMID[571455]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 358.1 nM PMID[571455]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 2004.47 nM PMID[571455]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 1485.94 nM PMID[571455]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 3118.89 nM PMID[571455]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 324.34 nM PMID[571455]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 1309.18 nM PMID[571455]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 1905.46 nM PMID[571455]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 504.66 nM PMID[571455]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 620.87 nM PMID[571455]

☑ 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 NPC314946 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
0.978 High Similarity NPC316164
0.9519 High Similarity NPC314596
0.8929 High Similarity NPC315253
0.8426 Intermediate Similarity NPC314941
0.841 Intermediate Similarity NPC313274
0.8359 Intermediate Similarity NPC42286
0.8351 Intermediate Similarity NPC204580
0.8308 Intermediate Similarity NPC83019
0.83 Intermediate Similarity NPC315889
0.8229 Intermediate Similarity NPC469437
0.8182 Intermediate Similarity NPC252156
0.8125 Intermediate Similarity NPC477860
0.8125 Intermediate Similarity NPC475161
0.8116 Intermediate Similarity NPC313582
0.8083 Intermediate Similarity NPC329790
0.8063 Intermediate Similarity NPC46958
0.8053 Intermediate Similarity NPC309692
0.8053 Intermediate Similarity NPC472054
0.8038 Intermediate Similarity NPC170101
0.8031 Intermediate Similarity NPC208069
0.803 Intermediate Similarity NPC316412
0.803 Intermediate Similarity NPC315351
0.801 Intermediate Similarity NPC68381
0.7981 Intermediate Similarity NPC328856
0.7981 Intermediate Similarity NPC321226
0.7981 Intermediate Similarity NPC180210
0.7981 Intermediate Similarity NPC314914
0.7981 Intermediate Similarity NPC478047
0.7981 Intermediate Similarity NPC478046
0.7969 Intermediate Similarity NPC475246
0.795 Intermediate Similarity NPC261012
0.795 Intermediate Similarity NPC109403
0.795 Intermediate Similarity NPC314738
0.7943 Intermediate Similarity NPC316368
0.7943 Intermediate Similarity NPC284236
0.7933 Intermediate Similarity NPC478048
0.7927 Intermediate Similarity NPC207467
0.7917 Intermediate Similarity NPC3718
0.7917 Intermediate Similarity NPC474345
0.7917 Intermediate Similarity NPC63105
0.7908 Intermediate Similarity NPC87583
0.7906 Intermediate Similarity NPC76128
0.7906 Intermediate Similarity NPC30432
0.7906 Intermediate Similarity NPC111536
0.7906 Intermediate Similarity NPC271385
0.7906 Intermediate Similarity NPC5029
0.7887 Intermediate Similarity NPC473785
0.7887 Intermediate Similarity NPC245059
0.7887 Intermediate Similarity NPC84494
0.7879 Intermediate Similarity NPC314672
0.7876 Intermediate Similarity NPC289876
0.7865 Intermediate Similarity NPC213052
0.7865 Intermediate Similarity NPC203751
0.786 Intermediate Similarity NPC315914
0.7853 Intermediate Similarity NPC298778
0.7853 Intermediate Similarity NPC313304
0.7846 Intermediate Similarity NPC470448
0.7846 Intermediate Similarity NPC164047
0.7846 Intermediate Similarity NPC470452
0.7846 Intermediate Similarity NPC470453
0.7842 Intermediate Similarity NPC76647
0.7842 Intermediate Similarity NPC129578
0.7838 Intermediate Similarity NPC478027
0.7835 Intermediate Similarity NPC477683
0.7835 Intermediate Similarity NPC477682
0.7831 Intermediate Similarity NPC178281
0.7824 Intermediate Similarity NPC294149
0.7817 Intermediate Similarity NPC475220
0.7817 Intermediate Similarity NPC229817
0.7817 Intermediate Similarity NPC475352
0.7817 Intermediate Similarity NPC473686
0.7817 Intermediate Similarity NPC241847
0.7817 Intermediate Similarity NPC221140
0.7812 Intermediate Similarity NPC473113
0.7811 Intermediate Similarity NPC470193
0.7811 Intermediate Similarity NPC470198
0.7811 Intermediate Similarity NPC470195
0.7811 Intermediate Similarity NPC282474
0.7811 Intermediate Similarity NPC470200
0.7811 Intermediate Similarity NPC470194
0.7811 Intermediate Similarity NPC470197
0.7811 Intermediate Similarity NPC316274
0.7811 Intermediate Similarity NPC470196
0.7806 Intermediate Similarity NPC473631
0.7806 Intermediate Similarity NPC475662
0.7806 Intermediate Similarity NPC293227
0.7806 Intermediate Similarity NPC473717
0.7806 Intermediate Similarity NPC313452
0.7801 Intermediate Similarity NPC102810
0.7796 Intermediate Similarity NPC263483
0.7795 Intermediate Similarity NPC277710
0.7795 Intermediate Similarity NPC58538
0.7795 Intermediate Similarity NPC153578
0.7795 Intermediate Similarity NPC299149
0.7795 Intermediate Similarity NPC114257
0.7784 Intermediate Similarity NPC312630
0.7784 Intermediate Similarity NPC324220
0.7784 Intermediate Similarity NPC102053
0.7784 Intermediate Similarity NPC475233
0.7778 Intermediate Similarity NPC105591
0.7772 Intermediate Similarity NPC85368
0.7772 Intermediate Similarity NPC199357
0.7755 Intermediate Similarity NPC85316
0.7755 Intermediate Similarity NPC197357
0.7755 Intermediate Similarity NPC265795
0.7755 Intermediate Similarity NPC315221
0.7749 Intermediate Similarity NPC472622
0.7749 Intermediate Similarity NPC63470
0.7744 Intermediate Similarity NPC476210
0.7744 Intermediate Similarity NPC476199
0.7737 Intermediate Similarity NPC478026
0.7737 Intermediate Similarity NPC99216
0.7732 Intermediate Similarity NPC199533
0.7732 Intermediate Similarity NPC470454
0.7725 Intermediate Similarity NPC212099
0.7725 Intermediate Similarity NPC101116
0.7725 Intermediate Similarity NPC146837
0.7725 Intermediate Similarity NPC278329
0.772 Intermediate Similarity NPC472620
0.772 Intermediate Similarity NPC183441
0.772 Intermediate Similarity NPC477836
0.7717 Intermediate Similarity NPC316292
0.7711 Intermediate Similarity NPC314459
0.7711 Intermediate Similarity NPC470199
0.7708 Intermediate Similarity NPC259905
0.7708 Intermediate Similarity NPC222455
0.7708 Intermediate Similarity NPC191653
0.7706 Intermediate Similarity NPC211215
0.7704 Intermediate Similarity NPC212290
0.7696 Intermediate Similarity NPC178173
0.7696 Intermediate Similarity NPC131405
0.7696 Intermediate Similarity NPC477835
0.7696 Intermediate Similarity NPC13481
0.7696 Intermediate Similarity NPC286135
0.7696 Intermediate Similarity NPC472621
0.7696 Intermediate Similarity NPC207575
0.7692 Intermediate Similarity NPC66820
0.7692 Intermediate Similarity NPC170018
0.7692 Intermediate Similarity NPC92403
0.7692 Intermediate Similarity NPC76112
0.7689 Intermediate Similarity NPC82056
0.768 Intermediate Similarity NPC98776
0.768 Intermediate Similarity NPC476311
0.768 Intermediate Similarity NPC154986
0.7677 Intermediate Similarity NPC224557
0.7677 Intermediate Similarity NPC292706
0.7672 Intermediate Similarity NPC97812
0.7668 Intermediate Similarity NPC251144
0.7668 Intermediate Similarity NPC241387
0.7668 Intermediate Similarity NPC241874
0.7668 Intermediate Similarity NPC76047
0.7662 Intermediate Similarity NPC264302
0.7656 Intermediate Similarity NPC324522
0.7656 Intermediate Similarity NPC105414
0.7656 Intermediate Similarity NPC249977
0.7656 Intermediate Similarity NPC470341
0.7656 Intermediate Similarity NPC472058
0.7656 Intermediate Similarity NPC474024
0.7656 Intermediate Similarity NPC107009
0.7656 Intermediate Similarity NPC234497
0.7656 Intermediate Similarity NPC227683
0.765 Intermediate Similarity NPC205721
0.7644 Intermediate Similarity NPC469664
0.7641 Intermediate Similarity NPC470667
0.7641 Intermediate Similarity NPC223735
0.7641 Intermediate Similarity NPC186800
0.7641 Intermediate Similarity NPC146803
0.7641 Intermediate Similarity NPC307754
0.7641 Intermediate Similarity NPC70862
0.7638 Intermediate Similarity NPC112380
0.7634 Intermediate Similarity NPC214632
0.7629 Intermediate Similarity NPC81332
0.7629 Intermediate Similarity NPC262580
0.7629 Intermediate Similarity NPC212038
0.7629 Intermediate Similarity NPC271848
0.7629 Intermediate Similarity NPC289396
0.7629 Intermediate Similarity NPC315619
0.7629 Intermediate Similarity NPC158226
0.7626 Intermediate Similarity NPC475656
0.7626 Intermediate Similarity NPC475148
0.7619 Intermediate Similarity NPC470810
0.7619 Intermediate Similarity NPC472055
0.7619 Intermediate Similarity NPC328093
0.7617 Intermediate Similarity NPC472619
0.7617 Intermediate Similarity NPC49487
0.7617 Intermediate Similarity NPC99613
0.7617 Intermediate Similarity NPC246274
0.7614 Intermediate Similarity NPC72783
0.7604 Intermediate Similarity NPC125465
0.7604 Intermediate Similarity NPC30027
0.7604 Intermediate Similarity NPC469394
0.7604 Intermediate Similarity NPC178851
0.7602 Intermediate Similarity NPC469345
0.7602 Intermediate Similarity NPC176246
0.7602 Intermediate Similarity NPC473562
0.7602 Intermediate Similarity NPC477816
0.7602 Intermediate Similarity NPC475054
0.7594 Intermediate Similarity NPC38964
0.7592 Intermediate Similarity NPC17432
0.7586 Intermediate Similarity NPC314020

  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 NPC314946 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
0.8942 High Similarity NPD8285 Discontinued
0.8485 Intermediate Similarity NPD7701 Phase 2
0.8426 Intermediate Similarity NPD8320 Phase 1
0.8426 Intermediate Similarity NPD8319 Approved
0.8177 Intermediate Similarity NPD7783 Phase 2
0.8177 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.81 Intermediate Similarity NPD7698 Approved
0.81 Intermediate Similarity NPD7697 Approved
0.81 Intermediate Similarity NPD7696 Phase 3
0.8079 Intermediate Similarity NPD8151 Discontinued
0.804 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.8039 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.8039 Intermediate Similarity NPD7874 Approved
0.8 Intermediate Similarity NPD8155 Clinical (unspecified phase)
0.797 Intermediate Similarity NPD7870 Phase 2
0.797 Intermediate Similarity NPD7871 Phase 2
0.795 Intermediate Similarity NPD6779 Approved
0.795 Intermediate Similarity NPD6777 Approved
0.795 Intermediate Similarity NPD6776 Approved
0.795 Intermediate Similarity NPD6778 Approved
0.795 Intermediate Similarity NPD6782 Approved
0.795 Intermediate Similarity NPD6781 Approved
0.795 Intermediate Similarity NPD6780 Approved
0.794 Intermediate Similarity NPD7700 Phase 2
0.794 Intermediate Similarity NPD7699 Phase 2
0.7913 Intermediate Similarity NPD7801 Approved
0.7789 Intermediate Similarity NPD6535 Approved
0.7789 Intermediate Similarity NPD6534 Approved
0.7783 Intermediate Similarity NPD6823 Phase 2
0.7745 Intermediate Similarity NPD7435 Discontinued
0.7732 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7731 Intermediate Similarity NPD8059 Phase 3
0.7731 Intermediate Similarity NPD8058 Clinical (unspecified phase)
0.7725 Intermediate Similarity NPD5710 Approved
0.7725 Intermediate Similarity NPD5711 Approved
0.7692 Intermediate Similarity NPD8312 Approved
0.7692 Intermediate Similarity NPD8313 Approved
0.7688 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.767 Intermediate Similarity NPD7211 Clinical (unspecified phase)
0.7656 Intermediate Similarity NPD7893 Clinical (unspecified phase)
0.765 Intermediate Similarity NPD6214 Clinical (unspecified phase)
0.765 Intermediate Similarity NPD6213 Phase 3
0.765 Intermediate Similarity NPD6212 Phase 3
0.763 Intermediate Similarity NPD7930 Approved
0.7622 Intermediate Similarity NPD5889 Approved
0.7622 Intermediate Similarity NPD5890 Approved
0.7579 Intermediate Similarity NPD6959 Discontinued
0.7576 Intermediate Similarity NPD8150 Discontinued
0.754 Intermediate Similarity NPD7819 Suspended
0.7525 Intermediate Similarity NPD4363 Phase 3
0.7525 Intermediate Similarity NPD4360 Phase 2
0.7514 Intermediate Similarity NPD3226 Approved
0.7474 Intermediate Similarity NPD7177 Discontinued
0.7473 Intermediate Similarity NPD6585 Discontinued
0.7464 Intermediate Similarity NPD6973 Clinical (unspecified phase)
0.7436 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7423 Intermediate Similarity NPD7473 Discontinued
0.7421 Intermediate Similarity NPD7075 Discontinued
0.7419 Intermediate Similarity NPD7907 Approved
0.7416 Intermediate Similarity NPD7999 Approved
0.7411 Intermediate Similarity NPD7039 Approved
0.7411 Intermediate Similarity NPD7038 Approved
0.7407 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7394 Intermediate Similarity NPD6844 Discontinued
0.738 Intermediate Similarity NPD4380 Phase 2
0.7379 Intermediate Similarity NPD7810 Phase 3
0.7379 Intermediate Similarity NPD7811 Phase 3
0.7379 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.7371 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7358 Intermediate Similarity NPD6232 Discontinued
0.7352 Intermediate Similarity NPD5619 Clinical (unspecified phase)
0.7347 Intermediate Similarity NPD5844 Phase 1
0.7346 Intermediate Similarity NPD7585 Approved
0.734 Intermediate Similarity NPD7411 Suspended
0.733 Intermediate Similarity NPD4420 Approved
0.7327 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7321 Intermediate Similarity NPD7497 Discontinued
0.7317 Intermediate Similarity NPD4361 Phase 2
0.7317 Intermediate Similarity NPD4362 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD2494 Approved
0.7308 Intermediate Similarity NPD2493 Approved
0.7299 Intermediate Similarity NPD7583 Approved
0.7299 Intermediate Similarity NPD7584 Approved
0.7295 Intermediate Similarity NPD7565 Approved
0.7282 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7282 Intermediate Similarity NPD6166 Phase 2
0.7282 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7277 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD5006 Approved
0.7273 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD5005 Approved
0.7263 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7259 Intermediate Similarity NPD7054 Approved
0.7248 Intermediate Similarity NPD4111 Phase 1
0.7248 Intermediate Similarity NPD4665 Approved
0.7243 Intermediate Similarity NPD5676 Approved
0.724 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7235 Intermediate Similarity NPD8404 Phase 2
0.7233 Intermediate Similarity NPD7667 Clinical (unspecified phase)
0.7228 Intermediate Similarity NPD5038 Approved
0.7228 Intermediate Similarity NPD5037 Approved
0.7225 Intermediate Similarity NPD3450 Approved
0.7225 Intermediate Similarity NPD3452 Approved
0.7222 Intermediate Similarity NPD7074 Phase 3
0.7222 Intermediate Similarity NPD7472 Approved
0.7211 Intermediate Similarity NPD6801 Discontinued
0.7207 Intermediate Similarity NPD8491 Approved
0.7204 Intermediate Similarity NPD4582 Approved
0.7204 Intermediate Similarity NPD4583 Approved
0.72 Intermediate Similarity NPD7808 Phase 3
0.7198 Intermediate Similarity NPD2975 Approved
0.7198 Intermediate Similarity NPD2974 Approved
0.7198 Intermediate Similarity NPD2973 Approved
0.7194 Intermediate Similarity NPD7784 Clinical (unspecified phase)
0.7182 Intermediate Similarity NPD8366 Approved
0.7178 Intermediate Similarity NPD5036 Approved
0.7175 Intermediate Similarity NPD8469 Approved
0.7173 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7165 Intermediate Similarity NPD4666 Phase 3
0.7156 Intermediate Similarity NPD4004 Approved
0.7156 Intermediate Similarity NPD4002 Approved
0.715 Intermediate Similarity NPD6559 Discontinued
0.715 Intermediate Similarity NPD7251 Discontinued
0.7149 Intermediate Similarity NPD6997 Phase 2
0.7143 Intermediate Similarity NPD5242 Approved
0.7137 Intermediate Similarity NPD8152 Approved
0.7137 Intermediate Similarity NPD8153 Approved
0.7113 Intermediate Similarity NPD5709 Phase 3
0.7112 Intermediate Similarity NPD2532 Approved
0.7112 Intermediate Similarity NPD2534 Approved
0.7112 Intermediate Similarity NPD2533 Approved
0.711 Intermediate Similarity NPD7047 Phase 3
0.7109 Intermediate Similarity NPD8163 Clinical (unspecified phase)
0.7109 Intermediate Similarity NPD8162 Phase 2
0.7104 Intermediate Similarity NPD2346 Discontinued
0.7101 Intermediate Similarity NPD8461 Discontinued
0.71 Intermediate Similarity NPD6797 Phase 2
0.7095 Intermediate Similarity NPD4580 Approved
0.7092 Intermediate Similarity NPD6808 Phase 2
0.7085 Intermediate Similarity NPD42 Phase 2
0.7085 Intermediate Similarity NPD6042 Phase 2
0.7068 Intermediate Similarity NPD6386 Approved
0.7068 Intermediate Similarity NPD6385 Approved
0.7053 Intermediate Similarity NPD2649 Approved
0.7053 Intermediate Similarity NPD2651 Approved
0.7047 Intermediate Similarity NPD5402 Approved
0.7047 Intermediate Similarity NPD5353 Approved
0.7044 Intermediate Similarity NPD7090 Clinical (unspecified phase)
0.7039 Intermediate Similarity NPD3808 Clinical (unspecified phase)
0.7039 Intermediate Similarity NPD2488 Approved
0.7039 Intermediate Similarity NPD2490 Approved
0.7035 Intermediate Similarity NPD3818 Discontinued
0.7031 Intermediate Similarity NPD1934 Approved
0.703 Intermediate Similarity NPD4954 Approved
0.703 Intermediate Similarity NPD4955 Approved
0.703 Intermediate Similarity NPD5028 Approved
0.703 Intermediate Similarity NPD5026 Approved
0.703 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.703 Intermediate Similarity NPD5034 Approved
0.703 Intermediate Similarity NPD36 Approved
0.7028 Intermediate Similarity NPD3057 Approved
0.7027 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7024 Intermediate Similarity NPD7906 Approved
0.7021 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7015 Intermediate Similarity NPD3823 Discontinued
0.701 Intermediate Similarity NPD7768 Phase 2
0.7005 Intermediate Similarity NPD6666 Approved
0.7005 Intermediate Similarity NPD6667 Approved
0.7 Intermediate Similarity NPD7048 Phase 3
0.6995 Remote Similarity NPD1465 Phase 2
0.699 Remote Similarity NPD8361 Approved
0.699 Remote Similarity NPD8360 Approved
0.699 Remote Similarity NPD5494 Approved
0.6989 Remote Similarity NPD4628 Phase 3
0.698 Remote Similarity NPD5027 Approved
0.698 Remote Similarity NPD5029 Approved
0.698 Remote Similarity NPD5031 Approved
0.698 Remote Similarity NPD5030 Phase 2
0.6976 Remote Similarity NPD3863 Clinical (unspecified phase)
0.6976 Remote Similarity NPD8434 Phase 2
0.6974 Remote Similarity NPD8005 Clinical (unspecified phase)
0.6963 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6961 Remote Similarity NPD8053 Approved
0.6961 Remote Similarity NPD8054 Approved
0.6959 Remote Similarity NPD3817 Phase 2
0.6957 Remote Similarity NPD6032 Approved
0.695 Remote Similarity NPD6620 Discovery
0.6948 Remote Similarity NPD3533 Approved
0.6948 Remote Similarity NPD2972 Approved
0.6948 Remote Similarity NPD2491 Approved
0.6934 Remote Similarity NPD4107 Approved
0.6931 Remote Similarity NPD4378 Clinical (unspecified phase)
0.6927 Remote Similarity NPD6599 Discontinued
0.6916 Remote Similarity NPD7597 Clinical (unspecified phase)
0.6912 Remote Similarity NPD3534 Clinical (unspecified phase)
0.6912 Remote Similarity NPD5035 Approved
0.6908 Remote Similarity NPD8435 Approved
0.6907 Remote Similarity NPD8455 Phase 2
0.6907 Remote Similarity NPD2801 Approved
0.6897 Remote Similarity NPD5039 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