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: NPC314083

*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
NPT5887 Individual Protein Cyclophilin A Homo sapiens IC50 = 350.0 nM PMID[567372]
NPT5887 Individual Protein Cyclophilin A Homo sapiens IC50 = 2.4 nM PMID[567372]
NPT927 Cell Line PBMC Homo sapiens IC50 = 215.0 nM PMID[567372]
NPT611 Cell Line Hepatocyte Homo sapiens T1/2 = 2.417 hr PMID[567372]
NPT2 Others Unspecified Ratio CC50/EC50 = 29.0 n.a. PMID[567372]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. EC50 = 318.0 nM PMID[567372]
NPT27 Others Unspecified CC50 = 9100.0 nM PMID[567372]
NPT35 Others n.a. Solubility = 45000.0 nM PMID[567372]
NPT625 Tissue Liver Mus musculus T1/2 = 0.06667 hr PMID[567372]
NPT626 Tissue Liver microsome Homo sapiens T1/2 = 0.1317 hr PMID[567372]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. EC50 = 301.0 nM PMID[567372]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. EC50 = 222.0 nM PMID[567372]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. EC50 = 247.0 nM PMID[567372]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. EC90 = 5500.0 nM PMID[567372]
NPT621 Tissue Plasma Homo sapiens PPB > 99.0 % PMID[567372]
NPT35 Others n.a. LogD > 3.7 n.a. PMID[567372]

☑ 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 NPC314083 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
0.8167 Intermediate Similarity NPC476227
0.8111 Intermediate Similarity NPC306804
0.8101 Intermediate Similarity NPC46009
0.7967 Intermediate Similarity NPC155506
0.7967 Intermediate Similarity NPC159767
0.7935 Intermediate Similarity NPC194671
0.7935 Intermediate Similarity NPC269750
0.7912 Intermediate Similarity NPC273755
0.7901 Intermediate Similarity NPC475123
0.7901 Intermediate Similarity NPC475204
0.7889 Intermediate Similarity NPC294516
0.7889 Intermediate Similarity NPC107938
0.7869 Intermediate Similarity NPC473402
0.7857 Intermediate Similarity NPC230611
0.7838 Intermediate Similarity NPC45037
0.7826 Intermediate Similarity NPC50016
0.7814 Intermediate Similarity NPC137627
0.7802 Intermediate Similarity NPC40234
0.7772 Intermediate Similarity NPC473354
0.7772 Intermediate Similarity NPC279871
0.7755 Intermediate Similarity NPC477551
0.7754 Intermediate Similarity NPC473404
0.7749 Intermediate Similarity NPC61332
0.7749 Intermediate Similarity NPC240130
0.7744 Intermediate Similarity NPC477552
0.7744 Intermediate Similarity NPC477550
0.7672 Intermediate Similarity NPC294951
0.7629 Intermediate Similarity NPC328763
0.7581 Intermediate Similarity NPC471165
0.7571 Intermediate Similarity NPC473341
0.7566 Intermediate Similarity NPC476321
0.7538 Intermediate Similarity NPC302715
0.7527 Intermediate Similarity NPC248670
0.7526 Intermediate Similarity NPC471526
0.7487 Intermediate Similarity NPC26108
0.7475 Intermediate Similarity NPC323662
0.7474 Intermediate Similarity NPC473305
0.7474 Intermediate Similarity NPC163961
0.7473 Intermediate Similarity NPC89831
0.7436 Intermediate Similarity NPC473378
0.7436 Intermediate Similarity NPC473407
0.7423 Intermediate Similarity NPC102959
0.7396 Intermediate Similarity NPC471049
0.7396 Intermediate Similarity NPC471050
0.7396 Intermediate Similarity NPC471048
0.7391 Intermediate Similarity NPC63931
0.7385 Intermediate Similarity NPC60516
0.7358 Intermediate Similarity NPC299806
0.7356 Intermediate Similarity NPC91953
0.7356 Intermediate Similarity NPC469360
0.7347 Intermediate Similarity NPC248822
0.7313 Intermediate Similarity NPC242728
0.73 Intermediate Similarity NPC50548
0.7299 Intermediate Similarity NPC197921
0.7282 Intermediate Similarity NPC94862
0.725 Intermediate Similarity NPC144314
0.7238 Intermediate Similarity NPC39431
0.7219 Intermediate Similarity NPC209463
0.7219 Intermediate Similarity NPC328649
0.7211 Intermediate Similarity NPC158277
0.7202 Intermediate Similarity NPC477637
0.72 Intermediate Similarity NPC149962
0.7196 Intermediate Similarity NPC328494
0.7188 Intermediate Similarity NPC475421
0.7186 Intermediate Similarity NPC65714
0.7178 Intermediate Similarity NPC123859
0.7173 Intermediate Similarity NPC196243
0.7172 Intermediate Similarity NPC477526
0.7166 Intermediate Similarity NPC471771
0.7166 Intermediate Similarity NPC304074
0.7166 Intermediate Similarity NPC61004
0.7166 Intermediate Similarity NPC290755
0.7164 Intermediate Similarity NPC471592
0.715 Intermediate Similarity NPC478005
0.7143 Intermediate Similarity NPC196091
0.7143 Intermediate Similarity NPC473450
0.7143 Intermediate Similarity NPC239762
0.7143 Intermediate Similarity NPC198254
0.7143 Intermediate Similarity NPC163392
0.7143 Intermediate Similarity NPC274198
0.7143 Intermediate Similarity NPC276506
0.7135 Intermediate Similarity NPC469243
0.7135 Intermediate Similarity NPC81026
0.7135 Intermediate Similarity NPC475544
0.7129 Intermediate Similarity NPC326333
0.7128 Intermediate Similarity NPC473502
0.7121 Intermediate Similarity NPC64140
0.7121 Intermediate Similarity NPC174122
0.7114 Intermediate Similarity NPC473371
0.7112 Intermediate Similarity NPC223207
0.7112 Intermediate Similarity NPC472923
0.7104 Intermediate Similarity NPC473580
0.7103 Intermediate Similarity NPC478007
0.7092 Intermediate Similarity NPC138083
0.7092 Intermediate Similarity NPC315542
0.7088 Intermediate Similarity NPC262166
0.7079 Intermediate Similarity NPC266741
0.7077 Intermediate Similarity NPC470903
0.7077 Intermediate Similarity NPC470112
0.7077 Intermediate Similarity NPC167763
0.7071 Intermediate Similarity NPC234069
0.7065 Intermediate Similarity NPC59827
0.7065 Intermediate Similarity NPC184933
0.7062 Intermediate Similarity NPC326027
0.7059 Intermediate Similarity NPC469443
0.7056 Intermediate Similarity NPC276120
0.7049 Intermediate Similarity NPC470902
0.7043 Intermediate Similarity NPC471527
0.7037 Intermediate Similarity NPC478008
0.7035 Intermediate Similarity NPC29531
0.7011 Intermediate Similarity NPC476268
0.7011 Intermediate Similarity NPC244509
0.701 Intermediate Similarity NPC97526
0.701 Intermediate Similarity NPC119652
0.7 Intermediate Similarity NPC16188
0.6989 Remote Similarity NPC244336
0.6978 Remote Similarity NPC475168
0.6978 Remote Similarity NPC473491
0.6978 Remote Similarity NPC7817
0.6974 Remote Similarity NPC32064
0.6971 Remote Similarity NPC246303
0.6961 Remote Similarity NPC477527
0.6943 Remote Similarity NPC477462
0.6943 Remote Similarity NPC164608
0.694 Remote Similarity NPC233702
0.6923 Remote Similarity NPC2501
0.6915 Remote Similarity NPC241794
0.6911 Remote Similarity NPC186617
0.6911 Remote Similarity NPC280022
0.6906 Remote Similarity NPC135121
0.6902 Remote Similarity NPC122590
0.6902 Remote Similarity NPC202198
0.6902 Remote Similarity NPC56685
0.6898 Remote Similarity NPC62104
0.6898 Remote Similarity NPC287757
0.6898 Remote Similarity NPC1390
0.6898 Remote Similarity NPC319320
0.6897 Remote Similarity NPC471563
0.6897 Remote Similarity NPC246079
0.6897 Remote Similarity NPC477632
0.6897 Remote Similarity NPC477638
0.6895 Remote Similarity NPC254700
0.6885 Remote Similarity NPC324081
0.6878 Remote Similarity NPC471052
0.6878 Remote Similarity NPC471051
0.6878 Remote Similarity NPC471053
0.6875 Remote Similarity NPC471568
0.6875 Remote Similarity NPC473693
0.6866 Remote Similarity NPC283207
0.6863 Remote Similarity NPC477639
0.6859 Remote Similarity NPC302597
0.6857 Remote Similarity NPC194699
0.6857 Remote Similarity NPC220060
0.6857 Remote Similarity NPC219350
0.6856 Remote Similarity NPC136797
0.6845 Remote Similarity NPC323336
0.6845 Remote Similarity NPC326349
0.6836 Remote Similarity NPC6570
0.6833 Remote Similarity NPC476978
0.6825 Remote Similarity NPC469444
0.6823 Remote Similarity NPC129486
0.6804 Remote Similarity NPC475532
0.6802 Remote Similarity NPC153554
0.68 Remote Similarity NPC326966
0.6798 Remote Similarity NPC313694
0.6798 Remote Similarity NPC242159
0.6798 Remote Similarity NPC477631
0.6796 Remote Similarity NPC201244
0.6796 Remote Similarity NPC477217
0.6782 Remote Similarity NPC477636
0.6774 Remote Similarity NPC476742
0.6769 Remote Similarity NPC17698
0.6769 Remote Similarity NPC165285
0.6766 Remote Similarity NPC329731
0.6766 Remote Similarity NPC4910
0.6763 Remote Similarity NPC267414
0.6755 Remote Similarity NPC297145
0.6755 Remote Similarity NPC197743
0.6755 Remote Similarity NPC56635
0.6754 Remote Similarity NPC217804
0.6754 Remote Similarity NPC22883
0.6754 Remote Similarity NPC5719
0.6754 Remote Similarity NPC210377
0.674 Remote Similarity NPC52748
0.6738 Remote Similarity NPC476741
0.6737 Remote Similarity NPC73655
0.6729 Remote Similarity NPC277306
0.6729 Remote Similarity NPC469445
0.6729 Remote Similarity NPC469442
0.6724 Remote Similarity NPC296712
0.6722 Remote Similarity NPC476989
0.672 Remote Similarity NPC5194
0.672 Remote Similarity NPC261934
0.6703 Remote Similarity NPC476743
0.6703 Remote Similarity NPC5620
0.6686 Remote Similarity NPC325651
0.6685 Remote Similarity NPC471821
0.6685 Remote Similarity NPC161069
0.6685 Remote Similarity NPC471820
0.6684 Remote Similarity NPC141957

  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 NPC314083 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
0.7264 Intermediate Similarity NPD7811 Phase 3
0.7264 Intermediate Similarity NPD7810 Phase 3
0.7213 Intermediate Similarity NPD7118 Clinical (unspecified phase)
0.7053 Intermediate Similarity NPD7608 Discontinued
0.6989 Remote Similarity NPD8019 Approved
0.6984 Remote Similarity NPD8303 Discontinued
0.6966 Remote Similarity NPD7978 Discontinued
0.6936 Remote Similarity NPD3136 Phase 2
0.6919 Remote Similarity NPD6851 Approved
0.6919 Remote Similarity NPD6853 Approved
0.6915 Remote Similarity NPD7080 Clinical (unspecified phase)
0.6911 Remote Similarity NPD7485 Phase 3
0.6911 Remote Similarity NPD7484 Phase 3
0.6906 Remote Similarity NPD8323 Discontinued
0.6904 Remote Similarity NPD7132 Clinical (unspecified phase)
0.6833 Remote Similarity NPD6681 Discovery
0.6827 Remote Similarity NPD6863 Phase 2
0.6811 Remote Similarity NPD7523 Phase 3
0.6777 Remote Similarity NPD6973 Clinical (unspecified phase)
0.6753 Remote Similarity NPD5137 Approved
0.674 Remote Similarity NPD3655 Clinical (unspecified phase)
0.6723 Remote Similarity NPD6346 Approved
0.6723 Remote Similarity NPD5296 Approved
0.6722 Remote Similarity NPD7450 Phase 2
0.672 Remote Similarity NPD7131 Phase 3
0.672 Remote Similarity NPD7495 Discontinued
0.6717 Remote Similarity NPD6297 Approved
0.6667 Remote Similarity NPD8031 Discontinued
0.6667 Remote Similarity NPD8163 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8162 Phase 2
0.6649 Remote Similarity NPD6107 Approved
0.6618 Remote Similarity NPD7667 Clinical (unspecified phase)
0.6614 Remote Similarity NPD8417 Discontinued
0.6613 Remote Similarity NPD3157 Approved
0.6613 Remote Similarity NPD3158 Phase 1
0.6613 Remote Similarity NPD8389 Clinical (unspecified phase)
0.6607 Remote Similarity NPD8059 Phase 3
0.6607 Remote Similarity NPD8058 Clinical (unspecified phase)
0.6597 Remote Similarity NPD5772 Approved
0.6597 Remote Similarity NPD5773 Approved
0.6592 Remote Similarity NPD555 Phase 2
0.6584 Remote Similarity NPD5946 Clinical (unspecified phase)
0.6578 Remote Similarity NPD7613 Discontinued
0.6573 Remote Similarity NPD5729 Clinical (unspecified phase)
0.6562 Remote Similarity NPD8491 Approved
0.6561 Remote Similarity NPD3455 Phase 2
0.6559 Remote Similarity NPD6682 Clinical (unspecified phase)
0.6556 Remote Similarity NPD8172 Phase 2
0.6556 Remote Similarity NPD8173 Phase 2
0.6548 Remote Similarity NPD3451 Clinical (unspecified phase)
0.6545 Remote Similarity NPD5355 Approved
0.6545 Remote Similarity NPD5356 Approved
0.6538 Remote Similarity NPD9570 Approved
0.6533 Remote Similarity NPD6042 Phase 2
0.6533 Remote Similarity NPD5312 Approved
0.6533 Remote Similarity NPD5313 Approved
0.6533 Remote Similarity NPD42 Phase 2
0.6532 Remote Similarity NPD8366 Approved
0.6517 Remote Similarity NPD5192 Clinical (unspecified phase)
0.6507 Remote Similarity NPD7282 Approved
0.6495 Remote Similarity NPD5219 Approved
0.6495 Remote Similarity NPD5218 Approved
0.6489 Remote Similarity NPD7303 Discontinued
0.6486 Remote Similarity NPD3400 Discontinued
0.648 Remote Similarity NPD259 Phase 1
0.6471 Remote Similarity NPD6967 Phase 2
0.6468 Remote Similarity NPD7827 Phase 1
0.6464 Remote Similarity NPD6073 Approved
0.6447 Remote Similarity NPD4652 Approved
0.6444 Remote Similarity NPD826 Approved
0.6444 Remote Similarity NPD825 Approved
0.6439 Remote Similarity NPD5037 Approved
0.6439 Remote Similarity NPD6089 Clinical (unspecified phase)
0.6439 Remote Similarity NPD5038 Approved
0.6435 Remote Similarity NPD7585 Approved
0.6432 Remote Similarity NPD5200 Clinical (unspecified phase)
0.6432 Remote Similarity NPD2976 Clinical (unspecified phase)
0.6432 Remote Similarity NPD6860 Clinical (unspecified phase)
0.6429 Remote Similarity NPD6746 Phase 2
0.6425 Remote Similarity NPD7972 Discontinued
0.6425 Remote Similarity NPD6668 Clinical (unspecified phase)
0.6422 Remote Similarity NPD7801 Approved
0.6422 Remote Similarity NPD6237 Clinical (unspecified phase)
0.6419 Remote Similarity NPD8161 Suspended
0.6418 Remote Similarity NPD5190 Phase 2
0.6417 Remote Similarity NPD6884 Clinical (unspecified phase)
0.6411 Remote Similarity NPD7669 Phase 3
0.641 Remote Similarity NPD4521 Clinical (unspecified phase)
0.6409 Remote Similarity NPD275 Approved
0.6409 Remote Similarity NPD274 Approved
0.6408 Remote Similarity NPD3490 Discontinued
0.6406 Remote Similarity NPD2541 Clinical (unspecified phase)
0.6406 Remote Similarity NPD6677 Suspended
0.6402 Remote Similarity NPD52 Approved
0.6402 Remote Similarity NPD7526 Approved
0.6402 Remote Similarity NPD7527 Clinical (unspecified phase)
0.6396 Remote Similarity NPD2890 Approved
0.6396 Remote Similarity NPD2889 Approved
0.6396 Remote Similarity NPD2888 Approved
0.6396 Remote Similarity NPD2017 Approved
0.6393 Remote Similarity NPD6866 Clinical (unspecified phase)
0.6393 Remote Similarity NPD6867 Clinical (unspecified phase)
0.639 Remote Similarity NPD5036 Approved
0.6389 Remote Similarity NPD7583 Approved
0.6388 Remote Similarity NPD4086 Phase 1
0.6384 Remote Similarity NPD4151 Approved
0.6374 Remote Similarity NPD5725 Approved
0.6374 Remote Similarity NPD823 Approved
0.6374 Remote Similarity NPD817 Approved
0.6374 Remote Similarity NPD2568 Approved
0.6368 Remote Similarity NPD4603 Phase 2
0.6368 Remote Similarity NPD7237 Clinical (unspecified phase)
0.6364 Remote Similarity NPD7315 Approved
0.6355 Remote Similarity NPD7039 Approved
0.6355 Remote Similarity NPD7038 Approved
0.635 Remote Similarity NPD4443 Clinical (unspecified phase)
0.6349 Remote Similarity NPD5348 Clinical (unspecified phase)
0.6348 Remote Similarity NPD4177 Approved
0.6348 Remote Similarity NPD4175 Approved
0.6346 Remote Similarity NPD7283 Approved
0.6338 Remote Similarity NPD7501 Clinical (unspecified phase)
0.6337 Remote Similarity NPD5557 Phase 1
0.6337 Remote Similarity NPD4956 Approved
0.6335 Remote Similarity NPD3687 Approved
0.6335 Remote Similarity NPD3686 Approved
0.6327 Remote Similarity NPD7975 Clinical (unspecified phase)
0.6327 Remote Similarity NPD2098 Approved
0.6324 Remote Similarity NPD8076 Discontinued
0.6318 Remote Similarity NPD7177 Discontinued
0.6318 Remote Similarity NPD5940 Clinical (unspecified phase)
0.6316 Remote Similarity NPD6390 Discontinued
0.6316 Remote Similarity NPD8469 Approved
0.6308 Remote Similarity NPD5967 Approved
0.6298 Remote Similarity NPD2245 Discovery
0.6298 Remote Similarity NPD7861 Discontinued
0.6296 Remote Similarity NPD8319 Approved
0.6296 Remote Similarity NPD8320 Phase 1
0.6296 Remote Similarity NPD4040 Phase 1
0.6294 Remote Similarity NPD6315 Phase 2
0.6293 Remote Similarity NPD5035 Approved
0.6293 Remote Similarity NPD7281 Phase 3
0.6293 Remote Similarity NPD7280 Phase 3
0.6292 Remote Similarity NPD602 Approved
0.6292 Remote Similarity NPD599 Approved
0.629 Remote Similarity NPD4256 Phase 2
0.629 Remote Similarity NPD7596 Clinical (unspecified phase)
0.629 Remote Similarity NPD4257 Approved
0.6289 Remote Similarity NPD7945 Clinical (unspecified phase)
0.628 Remote Similarity NPD3863 Clinical (unspecified phase)
0.628 Remote Similarity NPD8103 Clinical (unspecified phase)
0.6277 Remote Similarity NPD7910 Clinical (unspecified phase)
0.6275 Remote Similarity NPD5039 Approved
0.6271 Remote Similarity NPD3125 Approved
0.627 Remote Similarity NPD6897 Clinical (unspecified phase)
0.627 Remote Similarity NPD2240 Approved
0.627 Remote Similarity NPD2239 Approved
0.6269 Remote Similarity NPD6720 Clinical (unspecified phase)
0.6268 Remote Similarity NPD7668 Phase 2
0.6263 Remote Similarity NPD3536 Discontinued
0.6257 Remote Similarity NPD9569 Approved
0.6256 Remote Similarity NPD7046 Clinical (unspecified phase)
0.6256 Remote Similarity NPD6818 Clinical (unspecified phase)
0.6256 Remote Similarity NPD7695 Clinical (unspecified phase)
0.625 Remote Similarity NPD3555 Approved
0.625 Remote Similarity NPD3552 Approved
0.625 Remote Similarity NPD6295 Approved
0.625 Remote Similarity NPD6852 Discontinued
0.625 Remote Similarity NPD3554 Approved
0.625 Remote Similarity NPD6670 Clinical (unspecified phase)
0.625 Remote Similarity NPD7291 Discontinued
0.625 Remote Similarity NPD6294 Approved
0.625 Remote Similarity NPD3553 Approved
0.625 Remote Similarity NPD5152 Clinical (unspecified phase)
0.6244 Remote Similarity NPD4419 Clinical (unspecified phase)
0.6244 Remote Similarity NPD5026 Approved
0.6244 Remote Similarity NPD5028 Approved
0.6244 Remote Similarity NPD1309 Phase 2
0.6244 Remote Similarity NPD36 Approved
0.6244 Remote Similarity NPD4955 Approved
0.6244 Remote Similarity NPD1307 Phase 2
0.6244 Remote Similarity NPD5034 Approved
0.6244 Remote Similarity NPD4954 Approved
0.6244 Remote Similarity NPD5032 Approved
0.6243 Remote Similarity NPD6667 Approved
0.6243 Remote Similarity NPD6666 Approved
0.6243 Remote Similarity NPD3122 Phase 3
0.6239 Remote Similarity NPD7584 Approved
0.6238 Remote Similarity NPD3909 Discontinued
0.6238 Remote Similarity NPD6620 Discovery
0.623 Remote Similarity NPD6078 Clinical (unspecified phase)
0.6224 Remote Similarity NPD2097 Approved
0.6223 Remote Similarity NPD6676 Phase 2
0.6222 Remote Similarity NPD8318 Clinical (unspecified phase)
0.622 Remote Similarity NPD6377 Clinical (unspecified phase)
0.622 Remote Similarity NPD7235 Clinical (unspecified phase)
0.6219 Remote Similarity NPD7784 Clinical (unspecified phase)
0.6216 Remote Similarity NPD1753 Discontinued
0.6215 Remote Similarity NPD6874 Approved
0.6215 Remote Similarity NPD4677 Discontinued
0.6215 Remote Similarity NPD4659 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