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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: NPC2265

*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
NPT479 Individual Protein Aminopeptidase B Rattus norvegicus IC50 = 0.55 ug.mL-1 PMID[486070]
NPT35 Others n.a. Rf = 0.42 n.a. PMID[486070]

☑ 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 NPC2265 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
0.9818 High Similarity NPC314992
0.9391 High Similarity NPC35996
0.8899 High Similarity NPC327481
0.8632 High Similarity NPC237420
0.8596 High Similarity NPC474584
0.8534 High Similarity NPC197470
0.8509 High Similarity NPC329011
0.8288 Intermediate Similarity NPC164859
0.8261 Intermediate Similarity NPC319579
0.8235 Intermediate Similarity NPC169328
0.8214 Intermediate Similarity NPC88267
0.8214 Intermediate Similarity NPC113326
0.8214 Intermediate Similarity NPC194390
0.8214 Intermediate Similarity NPC224610
0.8167 Intermediate Similarity NPC310467
0.812 Intermediate Similarity NPC315266
0.8033 Intermediate Similarity NPC478015
0.8033 Intermediate Similarity NPC478014
0.8033 Intermediate Similarity NPC477061
0.8033 Intermediate Similarity NPC45777
0.8033 Intermediate Similarity NPC478016
0.8018 Intermediate Similarity NPC12730
0.8 Intermediate Similarity NPC47667
0.7886 Intermediate Similarity NPC476183
0.7886 Intermediate Similarity NPC190663
0.7838 Intermediate Similarity NPC122493
0.7838 Intermediate Similarity NPC324569
0.7838 Intermediate Similarity NPC293628
0.7838 Intermediate Similarity NPC10781
0.7823 Intermediate Similarity NPC476281
0.7823 Intermediate Similarity NPC476184
0.7815 Intermediate Similarity NPC273814
0.776 Intermediate Similarity NPC160493
0.7748 Intermediate Similarity NPC25565
0.7742 Intermediate Similarity NPC80150
0.7698 Intermediate Similarity NPC476278
0.7687 Intermediate Similarity NPC476259
0.7679 Intermediate Similarity NPC475439
0.7679 Intermediate Similarity NPC473501
0.7672 Intermediate Similarity NPC67043
0.7658 Intermediate Similarity NPC303045
0.7658 Intermediate Similarity NPC161972
0.7656 Intermediate Similarity NPC477937
0.7638 Intermediate Similarity NPC476241
0.7638 Intermediate Similarity NPC476260
0.7593 Intermediate Similarity NPC325441
0.7578 Intermediate Similarity NPC476125
0.7578 Intermediate Similarity NPC476179
0.7537 Intermediate Similarity NPC68865
0.7537 Intermediate Similarity NPC6570
0.75 Intermediate Similarity NPC58674
0.75 Intermediate Similarity NPC326966
0.75 Intermediate Similarity NPC168113
0.748 Intermediate Similarity NPC188010
0.748 Intermediate Similarity NPC474862
0.7463 Intermediate Similarity NPC314835
0.7462 Intermediate Similarity NPC319766
0.7455 Intermediate Similarity NPC258627
0.7445 Intermediate Similarity NPC197682
0.7445 Intermediate Similarity NPC176226
0.7407 Intermediate Similarity NPC127741
0.7402 Intermediate Similarity NPC71684
0.7391 Intermediate Similarity NPC52748
0.7387 Intermediate Similarity NPC226438
0.7376 Intermediate Similarity NPC2501
0.7372 Intermediate Similarity NPC197921
0.7348 Intermediate Similarity NPC325651
0.7344 Intermediate Similarity NPC252878
0.7344 Intermediate Similarity NPC27581
0.7324 Intermediate Similarity NPC475168
0.7324 Intermediate Similarity NPC7817
0.7319 Intermediate Similarity NPC469360
0.7319 Intermediate Similarity NPC91953
0.7317 Intermediate Similarity NPC1986
0.7317 Intermediate Similarity NPC474544
0.7308 Intermediate Similarity NPC4974
0.7304 Intermediate Similarity NPC226096
0.7304 Intermediate Similarity NPC290515
0.7304 Intermediate Similarity NPC164514
0.7304 Intermediate Similarity NPC108606
0.7304 Intermediate Similarity NPC303611
0.7299 Intermediate Similarity NPC268841
0.7299 Intermediate Similarity NPC46098
0.7299 Intermediate Similarity NPC307357
0.7287 Intermediate Similarity NPC6975
0.7287 Intermediate Similarity NPC46427
0.728 Intermediate Similarity NPC470544
0.7279 Intermediate Similarity NPC471265
0.7279 Intermediate Similarity NPC471527
0.7279 Intermediate Similarity NPC471264
0.7266 Intermediate Similarity NPC202521
0.7239 Intermediate Similarity NPC246079
0.7239 Intermediate Similarity NPC246913
0.7232 Intermediate Similarity NPC245259
0.7222 Intermediate Similarity NPC254088
0.7222 Intermediate Similarity NPC470545
0.7222 Intermediate Similarity NPC122590
0.7217 Intermediate Similarity NPC311242
0.7211 Intermediate Similarity NPC62104
0.7211 Intermediate Similarity NPC1390
0.7203 Intermediate Similarity NPC471317
0.72 Intermediate Similarity NPC101139
0.7188 Intermediate Similarity NPC476990
0.7185 Intermediate Similarity NPC287401
0.7176 Intermediate Similarity NPC474479
0.7174 Intermediate Similarity NPC239762
0.7174 Intermediate Similarity NPC163392
0.7172 Intermediate Similarity NPC470902
0.7165 Intermediate Similarity NPC470546
0.7163 Intermediate Similarity NPC314114
0.7155 Intermediate Similarity NPC322598
0.7143 Intermediate Similarity NPC147000
0.7143 Intermediate Similarity NPC197743
0.7143 Intermediate Similarity NPC297145
0.7143 Intermediate Similarity NPC226778
0.7143 Intermediate Similarity NPC304761
0.7143 Intermediate Similarity NPC150254
0.7132 Intermediate Similarity NPC228511
0.7122 Intermediate Similarity NPC469426
0.7122 Intermediate Similarity NPC469427
0.7122 Intermediate Similarity NPC269398
0.7122 Intermediate Similarity NPC263493
0.7113 Intermediate Similarity NPC135121
0.7109 Intermediate Similarity NPC319950
0.7109 Intermediate Similarity NPC283760
0.7103 Intermediate Similarity NPC473341
0.7101 Intermediate Similarity NPC132636
0.7092 Intermediate Similarity NPC477217
0.7092 Intermediate Similarity NPC201244
0.708 Intermediate Similarity NPC279045
0.708 Intermediate Similarity NPC113325
0.7071 Intermediate Similarity NPC139326
0.7063 Intermediate Similarity NPC471820
0.7063 Intermediate Similarity NPC471821
0.7059 Intermediate Similarity NPC202613
0.7054 Intermediate Similarity NPC470877
0.7045 Intermediate Similarity NPC101719
0.7045 Intermediate Similarity NPC474847
0.7043 Intermediate Similarity NPC215351
0.7043 Intermediate Similarity NPC20142
0.704 Intermediate Similarity NPC35850
0.704 Intermediate Similarity NPC276949
0.7039 Intermediate Similarity NPC209463
0.7034 Intermediate Similarity NPC300443
0.7029 Intermediate Similarity NPC175870
0.7027 Intermediate Similarity NPC471638
0.7023 Intermediate Similarity NPC472415
0.7023 Intermediate Similarity NPC474082
0.7023 Intermediate Similarity NPC175726
0.7021 Intermediate Similarity NPC476978
0.702 Intermediate Similarity NPC22883
0.702 Intermediate Similarity NPC217804
0.702 Intermediate Similarity NPC210377
0.702 Intermediate Similarity NPC5719
0.7018 Intermediate Similarity NPC323164
0.7015 Intermediate Similarity NPC469666
0.7015 Intermediate Similarity NPC296712
0.6992 Remote Similarity NPC278097
0.6991 Remote Similarity NPC471307
0.6991 Remote Similarity NPC316108
0.6991 Remote Similarity NPC209764
0.6991 Remote Similarity NPC78041
0.6991 Remote Similarity NPC159178
0.6991 Remote Similarity NPC141139
0.6991 Remote Similarity NPC121872
0.6991 Remote Similarity NPC74936
0.6985 Remote Similarity NPC45191
0.6984 Remote Similarity NPC33742
0.6978 Remote Similarity NPC470884
0.6978 Remote Similarity NPC476133
0.6978 Remote Similarity NPC92784
0.6978 Remote Similarity NPC98424
0.6978 Remote Similarity NPC287358
0.6978 Remote Similarity NPC178662
0.6975 Remote Similarity NPC327226
0.6972 Remote Similarity NPC209509
0.697 Remote Similarity NPC22746
0.697 Remote Similarity NPC222466
0.6963 Remote Similarity NPC478147
0.695 Remote Similarity NPC161069
0.695 Remote Similarity NPC108852
0.695 Remote Similarity NPC111586
0.695 Remote Similarity NPC168861
0.695 Remote Similarity NPC261709
0.695 Remote Similarity NPC57976
0.6942 Remote Similarity NPC211551
0.694 Remote Similarity NPC199738
0.694 Remote Similarity NPC210950
0.6935 Remote Similarity NPC323007
0.6934 Remote Similarity NPC244866
0.6929 Remote Similarity NPC48202
0.6929 Remote Similarity NPC235421
0.6928 Remote Similarity NPC63040
0.6923 Remote Similarity NPC49565
0.6923 Remote Similarity NPC262077
0.6917 Remote Similarity NPC472414
0.6912 Remote Similarity NPC130309
0.6911 Remote Similarity NPC114741
0.6911 Remote Similarity NPC182549
0.6908 Remote Similarity NPC63931

  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 NPC2265 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
0.9818 High Similarity NPD2218 Phase 2
0.9818 High Similarity NPD2217 Approved
0.8534 High Similarity NPD1348 Approved
0.811 Intermediate Similarity NPD4738 Phase 2
0.7982 Intermediate Similarity NPD1040 Phase 2
0.7969 Intermediate Similarity NPD3136 Phase 2
0.7963 Intermediate Similarity NPD1814 Approved
0.7963 Intermediate Similarity NPD1812 Approved
0.7951 Intermediate Similarity NPD4504 Clinical (unspecified phase)
0.7949 Intermediate Similarity NPD3642 Approved
0.7949 Intermediate Similarity NPD3644 Approved
0.7949 Intermediate Similarity NPD3643 Approved
0.7838 Intermediate Similarity NPD9566 Approved
0.7744 Intermediate Similarity NPD6852 Discontinued
0.768 Intermediate Similarity NPD2956 Clinical (unspecified phase)
0.7632 Intermediate Similarity NPD4760 Clinical (unspecified phase)
0.7581 Intermediate Similarity NPD6093 Discontinued
0.7578 Intermediate Similarity NPD5367 Discontinued
0.7574 Intermediate Similarity NPD7978 Discontinued
0.7568 Intermediate Similarity NPD1066 Discontinued
0.7518 Intermediate Similarity NPD6119 Clinical (unspecified phase)
0.7481 Intermediate Similarity NPD6359 Clinical (unspecified phase)
0.748 Intermediate Similarity NPD7508 Discontinued
0.746 Intermediate Similarity NPD7342 Discontinued
0.7405 Intermediate Similarity NPD7828 Discontinued
0.7381 Intermediate Similarity NPD4209 Clinical (unspecified phase)
0.7381 Intermediate Similarity NPD5981 Approved
0.7313 Intermediate Similarity NPD5729 Clinical (unspecified phase)
0.7304 Intermediate Similarity NPD253 Approved
0.7304 Intermediate Similarity NPD9611 Approved
0.7304 Intermediate Similarity NPD9609 Approved
0.7304 Intermediate Similarity NPD9612 Approved
0.7293 Intermediate Similarity NPD6919 Clinical (unspecified phase)
0.7287 Intermediate Similarity NPD5108 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD3626 Phase 3
0.7252 Intermediate Similarity NPD6302 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD1067 Discontinued
0.7239 Intermediate Similarity NPD5299 Approved
0.7193 Intermediate Similarity NPD4814 Discontinued
0.7174 Intermediate Similarity NPD6865 Phase 2
0.7174 Intermediate Similarity NPD6864 Phase 2
0.7168 Intermediate Similarity NPD6690 Approved
0.7165 Intermediate Similarity NPD4479 Discontinued
0.7154 Intermediate Similarity NPD2584 Suspended
0.7143 Intermediate Similarity NPD315 Approved
0.7143 Intermediate Similarity NPD10 Approved
0.7143 Intermediate Similarity NPD311 Approved
0.7143 Intermediate Similarity NPD310 Approved
0.7143 Intermediate Similarity NPD309 Approved
0.7143 Intermediate Similarity NPD314 Approved
0.7132 Intermediate Similarity NPD5323 Approved
0.7105 Intermediate Similarity NPD1080 Approved
0.7099 Intermediate Similarity NPD4677 Discontinued
0.7087 Intermediate Similarity NPD7522 Discontinued
0.7083 Intermediate Similarity NPD999 Phase 2
0.7071 Intermediate Similarity NPD8076 Discontinued
0.705 Intermediate Similarity NPD6866 Clinical (unspecified phase)
0.705 Intermediate Similarity NPD6867 Clinical (unspecified phase)
0.704 Intermediate Similarity NPD1373 Approved
0.704 Intermediate Similarity NPD1371 Approved
0.704 Intermediate Similarity NPD1370 Approved
0.704 Intermediate Similarity NPD1374 Approved
0.7023 Intermediate Similarity NPD3073 Approved
0.7023 Intermediate Similarity NPD3072 Approved
0.7023 Intermediate Similarity NPD3071 Approved
0.7015 Intermediate Similarity NPD4175 Approved
0.7015 Intermediate Similarity NPD4177 Approved
0.7007 Intermediate Similarity NPD8265 Approved
0.7007 Intermediate Similarity NPD8416 Discontinued
0.6984 Remote Similarity NPD747 Discontinued
0.6978 Remote Similarity NPD6901 Phase 3
0.6963 Remote Similarity NPD4125 Approved
0.6957 Remote Similarity NPD3719 Approved
0.6957 Remote Similarity NPD3718 Approved
0.6947 Remote Similarity NPD5618 Discontinued
0.6947 Remote Similarity NPD4706 Clinical (unspecified phase)
0.6947 Remote Similarity NPD4761 Approved
0.6947 Remote Similarity NPD4762 Approved
0.6917 Remote Similarity NPD6325 Discontinued
0.6906 Remote Similarity NPD8173 Phase 2
0.6906 Remote Similarity NPD8172 Phase 2
0.6897 Remote Similarity NPD6682 Clinical (unspecified phase)
0.6889 Remote Similarity NPD3040 Approved
0.6884 Remote Similarity NPD4153 Approved
0.6875 Remote Similarity NPD3123 Discovery
0.6875 Remote Similarity NPD9568 Approved
0.6866 Remote Similarity NPD2585 Clinical (unspecified phase)
0.6861 Remote Similarity NPD7908 Discontinued
0.6857 Remote Similarity NPD4214 Discontinued
0.685 Remote Similarity NPD2635 Clinical (unspecified phase)
0.6838 Remote Similarity NPD4676 Approved
0.6838 Remote Similarity NPD5263 Approved
0.6835 Remote Similarity NPD555 Phase 2
0.6833 Remote Similarity NPD854 Approved
0.6833 Remote Similarity NPD855 Approved
0.6829 Remote Similarity NPD6406 Approved
0.6818 Remote Similarity NPD2609 Approved
0.6818 Remote Similarity NPD2608 Approved
0.6818 Remote Similarity NPD4217 Approved
0.6818 Remote Similarity NPD3132 Approved
0.6818 Remote Similarity NPD2610 Approved
0.6818 Remote Similarity NPD4215 Approved
0.6818 Remote Similarity NPD3131 Approved
0.6818 Remote Similarity NPD4218 Approved
0.6818 Remote Similarity NPD2612 Approved
0.6818 Remote Similarity NPD2611 Approved
0.6818 Remote Similarity NPD4216 Approved
0.6815 Remote Similarity NPD3608 Clinical (unspecified phase)
0.6815 Remote Similarity NPD5339 Clinical (unspecified phase)
0.6812 Remote Similarity NPD259 Phase 1
0.68 Remote Similarity NPD7749 Clinical (unspecified phase)
0.6786 Remote Similarity NPD5725 Approved
0.6786 Remote Similarity NPD6073 Approved
0.6786 Remote Similarity NPD3528 Clinical (unspecified phase)
0.6783 Remote Similarity NPD530 Approved
0.6783 Remote Similarity NPD6681 Discovery
0.6767 Remote Similarity NPD6624 Discontinued
0.6765 Remote Similarity NPD9569 Approved
0.6763 Remote Similarity NPD6623 Phase 3
0.6763 Remote Similarity NPD5296 Approved
0.6761 Remote Similarity NPD9570 Approved
0.6759 Remote Similarity NPD7274 Clinical (unspecified phase)
0.6759 Remote Similarity NPD8323 Discontinued
0.6757 Remote Similarity NPD7523 Phase 3
0.6752 Remote Similarity NPD1081 Clinical (unspecified phase)
0.6748 Remote Similarity NPD467 Phase 1
0.6746 Remote Similarity NPD3651 Discontinued
0.6744 Remote Similarity NPD5162 Approved
0.6742 Remote Similarity NPD3881 Discontinued
0.6741 Remote Similarity NPD2160 Approved
0.6741 Remote Similarity NPD2628 Approved
0.6741 Remote Similarity NPD3606 Clinical (unspecified phase)
0.6741 Remote Similarity NPD2625 Approved
0.6741 Remote Similarity NPD2627 Approved
0.6741 Remote Similarity NPD2159 Approved
0.6741 Remote Similarity NPD2626 Approved
0.6739 Remote Similarity NPD5581 Approved
0.6738 Remote Similarity NPD6294 Approved
0.6738 Remote Similarity NPD6295 Approved
0.6735 Remote Similarity NPD5348 Clinical (unspecified phase)
0.6726 Remote Similarity NPD9538 Approved
0.6719 Remote Similarity NPD9614 Approved
0.6719 Remote Similarity NPD9618 Approved
0.6715 Remote Similarity NPD2613 Approved
0.6714 Remote Similarity NPD7113 Clinical (unspecified phase)
0.6713 Remote Similarity NPD2088 Approved
0.6713 Remote Similarity NPD2087 Approved
0.6695 Remote Similarity NPD2507 Clinical (unspecified phase)
0.6694 Remote Similarity NPD1736 Approved
0.6694 Remote Similarity NPD1737 Approved
0.6694 Remote Similarity NPD1735 Approved
0.6692 Remote Similarity NPD6360 Discontinued
0.6691 Remote Similarity NPD4151 Approved
0.669 Remote Similarity NPD4158 Clinical (unspecified phase)
0.669 Remote Similarity NPD7728 Clinical (unspecified phase)
0.6667 Remote Similarity NPD9712 Approved
0.6667 Remote Similarity NPD188 Approved
0.6667 Remote Similarity NPD4794 Discontinued
0.6667 Remote Similarity NPD563 Approved
0.6667 Remote Similarity NPD564 Approved
0.6667 Remote Similarity NPD1018 Approved
0.6667 Remote Similarity NPD189 Phase 3
0.6645 Remote Similarity NPD7495 Discontinued
0.6643 Remote Similarity NPD4707 Clinical (unspecified phase)
0.6643 Remote Similarity NPD7450 Phase 2
0.6642 Remote Similarity NPD3880 Clinical (unspecified phase)
0.6641 Remote Similarity NPD2227 Clinical (unspecified phase)
0.6641 Remote Similarity NPD1680 Approved
0.6641 Remote Similarity NPD1681 Approved
0.6641 Remote Similarity NPD2617 Discontinued
0.6641 Remote Similarity NPD1682 Approved
0.6619 Remote Similarity NPD1330 Phase 2
0.6619 Remote Similarity NPD3632 Clinical (unspecified phase)
0.6619 Remote Similarity NPD1329 Clinical (unspecified phase)
0.6613 Remote Similarity NPD5705 Approved
0.6613 Remote Similarity NPD5706 Approved
0.6613 Remote Similarity NPD5704 Approved
0.6601 Remote Similarity NPD4557 Approved
0.66 Remote Similarity NPD7836 Clinical (unspecified phase)
0.6597 Remote Similarity NPD4152 Approved
0.6596 Remote Similarity NPD4757 Clinical (unspecified phase)
0.6596 Remote Similarity NPD8643 Discontinued
0.6594 Remote Similarity NPD7979 Clinical (unspecified phase)
0.6593 Remote Similarity NPD3676 Clinical (unspecified phase)
0.6593 Remote Similarity NPD182 Clinical (unspecified phase)
0.6591 Remote Similarity NPD1710 Approved
0.6589 Remote Similarity NPD1711 Phase 2
0.6587 Remote Similarity NPD9713 Approved
0.6583 Remote Similarity NPD9711 Approved
0.6583 Remote Similarity NPD9710 Approved
0.6577 Remote Similarity NPD7613 Discontinued
0.6577 Remote Similarity NPD4186 Clinical (unspecified phase)
0.6575 Remote Similarity NPD6676 Phase 2
0.6575 Remote Similarity NPD5298 Clinical (unspecified phase)
0.6573 Remote Similarity NPD5301 Clinical (unspecified phase)
0.6571 Remote Similarity NPD3088 Approved
0.6571 Remote Similarity NPD2572 Clinical (unspecified phase)
0.6571 Remote Similarity NPD3089 Approved
0.6571 Remote Similarity NPD3090 Approved
0.6571 Remote Similarity NPD2573 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