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: NPC210140

*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
NPT65 Cell Line HepG2 Homo sapiens GI50 = 11.0 nM PMID[449508]
NPT461 Cell Line PANC-1 Homo sapiens GI50 = 7.0 nM PMID[449508]
NPT2 Others Unspecified IC50 = 10.0 nM PMID[449508]
NPT2 Others Unspecified IC50 = 95.0 nM PMID[449508]
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens IC50 = 65.0 nM PMID[449508]

☑ 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 NPC210140 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
0.987 High Similarity NPC134858
0.9805 High Similarity NPC233650
0.9618 High Similarity NPC150879
0.9481 High Similarity NPC186063
0.9286 High Similarity NPC26601
0.9125 High Similarity NPC169743
0.9091 High Similarity NPC219162
0.9026 High Similarity NPC130941
0.9 High Similarity NPC60186
0.8961 High Similarity NPC90844
0.8961 High Similarity NPC95075
0.8961 High Similarity NPC253883
0.8957 High Similarity NPC164429
0.8938 High Similarity NPC27410
0.8938 High Similarity NPC166014
0.8903 High Similarity NPC135538
0.8903 High Similarity NPC476571
0.8903 High Similarity NPC147390
0.8903 High Similarity NPC246587
0.8903 High Similarity NPC24233
0.8903 High Similarity NPC428
0.8868 High Similarity NPC147091
0.8839 High Similarity NPC191376
0.8839 High Similarity NPC321505
0.8839 High Similarity NPC179825
0.8827 High Similarity NPC324144
0.882 High Similarity NPC205167
0.8805 High Similarity NPC244112
0.879 High Similarity NPC220858
0.879 High Similarity NPC192768
0.879 High Similarity NPC88249
0.879 High Similarity NPC97221
0.879 High Similarity NPC151895
0.878 High Similarity NPC474931
0.878 High Similarity NPC117188
0.878 High Similarity NPC81218
0.878 High Similarity NPC158376
0.878 High Similarity NPC205421
0.878 High Similarity NPC12053
0.878 High Similarity NPC145832
0.878 High Similarity NPC306555
0.8773 High Similarity NPC78222
0.8773 High Similarity NPC136508
0.8773 High Similarity NPC196447
0.8773 High Similarity NPC212794
0.8773 High Similarity NPC306843
0.8773 High Similarity NPC13504
0.8773 High Similarity NPC96603
0.8773 High Similarity NPC477563
0.8773 High Similarity NPC76116
0.8773 High Similarity NPC253043
0.8726 High Similarity NPC92541
0.8726 High Similarity NPC477565
0.8726 High Similarity NPC103379
0.871 High Similarity NPC185838
0.8706 High Similarity NPC248642
0.8704 High Similarity NPC249274
0.8698 High Similarity NPC126284
0.8688 High Similarity NPC172765
0.8688 High Similarity NPC204828
0.8688 High Similarity NPC127674
0.8688 High Similarity NPC184026
0.8688 High Similarity NPC39701
0.8688 High Similarity NPC469817
0.8688 High Similarity NPC189266
0.8688 High Similarity NPC276588
0.8688 High Similarity NPC2413
0.8688 High Similarity NPC249797
0.8688 High Similarity NPC193949
0.8688 High Similarity NPC207757
0.8688 High Similarity NPC295691
0.8688 High Similarity NPC278799
0.8688 High Similarity NPC110416
0.8688 High Similarity NPC54379
0.8688 High Similarity NPC5238
0.8667 High Similarity NPC298979
0.8655 High Similarity NPC156576
0.8642 High Similarity NPC111485
0.8639 High Similarity NPC320223
0.8639 High Similarity NPC114364
0.8631 High Similarity NPC199465
0.8631 High Similarity NPC229166
0.8631 High Similarity NPC128560
0.8614 High Similarity NPC160570
0.8606 High Similarity NPC476573
0.8606 High Similarity NPC35627
0.8606 High Similarity NPC81247
0.8599 High Similarity NPC476151
0.8599 High Similarity NPC144863
0.8598 High Similarity NPC1229
0.8571 High Similarity NPC76079
0.8562 High Similarity NPC133011
0.8562 High Similarity NPC82285
0.8545 High Similarity NPC238530
0.8545 High Similarity NPC232514
0.8545 High Similarity NPC276944
0.8512 High Similarity NPC239775
0.85 High Similarity NPC326316
0.85 High Similarity NPC81733
0.85 High Similarity NPC76213
0.85 High Similarity NPC277669
0.8494 Intermediate Similarity NPC268503
0.8494 Intermediate Similarity NPC256012
0.8494 Intermediate Similarity NPC240841
0.8494 Intermediate Similarity NPC42549
0.8494 Intermediate Similarity NPC250846
0.8494 Intermediate Similarity NPC317272
0.8462 Intermediate Similarity NPC66341
0.8462 Intermediate Similarity NPC192135
0.8462 Intermediate Similarity NPC477020
0.8462 Intermediate Similarity NPC2314
0.8452 Intermediate Similarity NPC477562
0.8452 Intermediate Similarity NPC168753
0.8452 Intermediate Similarity NPC474915
0.8452 Intermediate Similarity NPC213206
0.8452 Intermediate Similarity NPC328750
0.8452 Intermediate Similarity NPC188163
0.8452 Intermediate Similarity NPC329911
0.8452 Intermediate Similarity NPC69712
0.8452 Intermediate Similarity NPC26240
0.8452 Intermediate Similarity NPC118274
0.8448 Intermediate Similarity NPC214116
0.8438 Intermediate Similarity NPC274026
0.8415 Intermediate Similarity NPC92191
0.8415 Intermediate Similarity NPC59028
0.8395 Intermediate Similarity NPC2295
0.8395 Intermediate Similarity NPC477564
0.8387 Intermediate Similarity NPC314682
0.8385 Intermediate Similarity NPC52475
0.8382 Intermediate Similarity NPC116284
0.8375 Intermediate Similarity NPC207824
0.8375 Intermediate Similarity NPC60538
0.8372 Intermediate Similarity NPC32154
0.8364 Intermediate Similarity NPC266753
0.8364 Intermediate Similarity NPC160298
0.8364 Intermediate Similarity NPC232924
0.8364 Intermediate Similarity NPC477559
0.8364 Intermediate Similarity NPC306902
0.8354 Intermediate Similarity NPC476572
0.8344 Intermediate Similarity NPC476567
0.8344 Intermediate Similarity NPC128019
0.8344 Intermediate Similarity NPC325871
0.8344 Intermediate Similarity NPC99659
0.8344 Intermediate Similarity NPC136860
0.8333 Intermediate Similarity NPC18614
0.8333 Intermediate Similarity NPC135772
0.8324 Intermediate Similarity NPC477561
0.8324 Intermediate Similarity NPC476574
0.8324 Intermediate Similarity NPC155442
0.8324 Intermediate Similarity NPC312918
0.8314 Intermediate Similarity NPC148693
0.8314 Intermediate Similarity NPC118633
0.8314 Intermediate Similarity NPC294790
0.8313 Intermediate Similarity NPC475959
0.8312 Intermediate Similarity NPC301050
0.8312 Intermediate Similarity NPC131204
0.8303 Intermediate Similarity NPC477080
0.8303 Intermediate Similarity NPC221864
0.8294 Intermediate Similarity NPC477640
0.8294 Intermediate Similarity NPC225597
0.8294 Intermediate Similarity NPC470739
0.8284 Intermediate Similarity NPC475686
0.8284 Intermediate Similarity NPC58766
0.8284 Intermediate Similarity NPC266176
0.8284 Intermediate Similarity NPC158148
0.8284 Intermediate Similarity NPC290759
0.8284 Intermediate Similarity NPC82533
0.8276 Intermediate Similarity NPC476575
0.8274 Intermediate Similarity NPC264850
0.8274 Intermediate Similarity NPC24264
0.8274 Intermediate Similarity NPC476432
0.8274 Intermediate Similarity NPC124657
0.8274 Intermediate Similarity NPC13916
0.8266 Intermediate Similarity NPC474507
0.8256 Intermediate Similarity NPC241704
0.8253 Intermediate Similarity NPC119649
0.8253 Intermediate Similarity NPC205255
0.8253 Intermediate Similarity NPC97072
0.8253 Intermediate Similarity NPC230956
0.8253 Intermediate Similarity NPC235143
0.8253 Intermediate Similarity NPC271388
0.8253 Intermediate Similarity NPC215829
0.825 Intermediate Similarity NPC51957
0.825 Intermediate Similarity NPC16107
0.825 Intermediate Similarity NPC210437
0.825 Intermediate Similarity NPC106295
0.825 Intermediate Similarity NPC476144
0.8242 Intermediate Similarity NPC475326
0.8235 Intermediate Similarity NPC152212
0.8235 Intermediate Similarity NPC474475
0.8229 Intermediate Similarity NPC33902
0.8229 Intermediate Similarity NPC276674
0.8225 Intermediate Similarity NPC181653
0.8225 Intermediate Similarity NPC247389
0.8225 Intermediate Similarity NPC100566
0.8225 Intermediate Similarity NPC190332
0.8221 Intermediate Similarity NPC37272
0.8214 Intermediate Similarity NPC121275
0.8214 Intermediate Similarity NPC16805
0.8214 Intermediate Similarity NPC24465

  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 NPC210140 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
0.8519 High Similarity NPD6818 Clinical (unspecified phase)
0.8485 Intermediate Similarity NPD7201 Clinical (unspecified phase)
0.8452 Intermediate Similarity NPD4664 Clinical (unspecified phase)
0.8408 Intermediate Similarity NPD5241 Discontinued
0.8284 Intermediate Similarity NPD27 Approved
0.8284 Intermediate Similarity NPD2489 Approved
0.8253 Intermediate Similarity NPD7832 Clinical (unspecified phase)
0.8253 Intermediate Similarity NPD7833 Phase 2
0.8253 Intermediate Similarity NPD7831 Phase 2
0.825 Intermediate Similarity NPD4584 Approved
0.8193 Intermediate Similarity NPD4581 Clinical (unspecified phase)
0.8187 Intermediate Similarity NPD2420 Approved
0.8187 Intermediate Similarity NPD2421 Approved
0.8166 Intermediate Similarity NPD3051 Approved
0.8136 Intermediate Similarity NPD7906 Approved
0.8125 Intermediate Similarity NPD3845 Phase 1
0.8118 Intermediate Similarity NPD2969 Approved
0.8118 Intermediate Similarity NPD2970 Approved
0.8079 Intermediate Similarity NPD4663 Approved
0.807 Intermediate Similarity NPD2898 Approved
0.8061 Intermediate Similarity NPD4773 Phase 2
0.8061 Intermediate Similarity NPD4772 Phase 2
0.8059 Intermediate Similarity NPD4010 Discontinued
0.8012 Intermediate Similarity NPD6783 Clinical (unspecified phase)
0.8011 Intermediate Similarity NPD4577 Approved
0.8011 Intermediate Similarity NPD4578 Approved
0.7966 Intermediate Similarity NPD8053 Approved
0.7966 Intermediate Similarity NPD8054 Approved
0.7914 Intermediate Similarity NPD1754 Clinical (unspecified phase)
0.7875 Intermediate Similarity NPD7037 Approved
0.7857 Intermediate Similarity NPD2977 Approved
0.7857 Intermediate Similarity NPD2978 Approved
0.7849 Intermediate Similarity NPD6071 Discontinued
0.7831 Intermediate Similarity NPD4017 Approved
0.7826 Intermediate Similarity NPD3060 Approved
0.7826 Intermediate Similarity NPD4237 Approved
0.7826 Intermediate Similarity NPD4236 Phase 3
0.7818 Intermediate Similarity NPD6030 Approved
0.7818 Intermediate Similarity NPD6031 Approved
0.7811 Intermediate Similarity NPD2560 Approved
0.7811 Intermediate Similarity NPD2563 Approved
0.7809 Intermediate Similarity NPD7311 Approved
0.7809 Intermediate Similarity NPD7312 Approved
0.7809 Intermediate Similarity NPD7313 Approved
0.7809 Intermediate Similarity NPD7310 Approved
0.7798 Intermediate Similarity NPD7298 Approved
0.7778 Intermediate Similarity NPD7400 Phase 3
0.7765 Intermediate Similarity NPD7309 Approved
0.7683 Intermediate Similarity NPD2422 Clinical (unspecified phase)
0.7651 Intermediate Similarity NPD6090 Discontinued
0.765 Intermediate Similarity NPD2488 Approved
0.765 Intermediate Similarity NPD2490 Approved
0.7627 Intermediate Similarity NPD8156 Discontinued
0.7622 Intermediate Similarity NPD5084 Clinical (unspecified phase)
0.7607 Intermediate Similarity NPD4162 Approved
0.7607 Intermediate Similarity NPD5177 Phase 3
0.7605 Intermediate Similarity NPD3641 Approved
0.7605 Intermediate Similarity NPD3640 Phase 3
0.7605 Intermediate Similarity NPD3639 Approved
0.7586 Intermediate Similarity NPD7802 Discontinued
0.7578 Intermediate Similarity NPD6028 Clinical (unspecified phase)
0.7578 Intermediate Similarity NPD6029 Clinical (unspecified phase)
0.7571 Intermediate Similarity NPD8099 Discontinued
0.7571 Intermediate Similarity NPD8251 Approved
0.7571 Intermediate Similarity NPD8252 Approved
0.7566 Intermediate Similarity NPD3450 Approved
0.7566 Intermediate Similarity NPD2493 Approved
0.7566 Intermediate Similarity NPD2494 Approved
0.7566 Intermediate Similarity NPD3452 Approved
0.7558 Intermediate Similarity NPD6788 Approved
0.7557 Intermediate Similarity NPD4481 Phase 3
0.7542 Intermediate Similarity NPD6297 Approved
0.7532 Intermediate Similarity NPD5718 Phase 2
0.7529 Intermediate Similarity NPD4666 Phase 3
0.7487 Intermediate Similarity NPD7667 Clinical (unspecified phase)
0.7486 Intermediate Similarity NPD6107 Approved
0.7484 Intermediate Similarity NPD2674 Phase 3
0.7473 Intermediate Similarity NPD6853 Approved
0.7473 Intermediate Similarity NPD6851 Approved
0.7471 Intermediate Similarity NPD5709 Phase 3
0.7469 Intermediate Similarity NPD1753 Discontinued
0.7468 Intermediate Similarity NPD2669 Clinical (unspecified phase)
0.7459 Intermediate Similarity NPD8453 Clinical (unspecified phase)
0.7448 Intermediate Similarity NPD4583 Approved
0.7448 Intermediate Similarity NPD4582 Approved
0.7442 Intermediate Similarity NPD5772 Approved
0.7442 Intermediate Similarity NPD5773 Approved
0.7438 Intermediate Similarity NPD3110 Approved
0.7438 Intermediate Similarity NPD3109 Approved
0.7423 Intermediate Similarity NPD1632 Clinical (unspecified phase)
0.7421 Intermediate Similarity NPD6812 Clinical (unspecified phase)
0.7418 Intermediate Similarity NPD3534 Clinical (unspecified phase)
0.741 Intermediate Similarity NPD5307 Clinical (unspecified phase)
0.7405 Intermediate Similarity NPD5752 Clinical (unspecified phase)
0.7401 Intermediate Similarity NPD6687 Approved
0.7401 Intermediate Similarity NPD6688 Approved
0.7396 Intermediate Similarity NPD4004 Approved
0.7396 Intermediate Similarity NPD4002 Approved
0.7381 Intermediate Similarity NPD3645 Discontinued
0.7375 Intermediate Similarity NPD4475 Approved
0.7375 Intermediate Similarity NPD4474 Approved
0.7354 Intermediate Similarity NPD2975 Approved
0.7354 Intermediate Similarity NPD2974 Approved
0.7354 Intermediate Similarity NPD2973 Approved
0.7349 Intermediate Similarity NPD6331 Phase 2
0.7346 Intermediate Similarity NPD4579 Clinical (unspecified phase)
0.7345 Intermediate Similarity NPD4166 Phase 2
0.7333 Intermediate Similarity NPD4873 Discontinued
0.7329 Intermediate Similarity NPD3620 Phase 2
0.7329 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7318 Intermediate Similarity NPD5602 Clinical (unspecified phase)
0.7318 Intermediate Similarity NPD5938 Phase 3
0.7312 Intermediate Similarity NPD3145 Approved
0.7312 Intermediate Similarity NPD3144 Approved
0.731 Intermediate Similarity NPD6523 Clinical (unspecified phase)
0.731 Intermediate Similarity NPD7261 Clinical (unspecified phase)
0.7305 Intermediate Similarity NPD5160 Discontinued
0.7301 Intermediate Similarity NPD6895 Approved
0.7301 Intermediate Similarity NPD6896 Approved
0.7291 Intermediate Similarity NPD6997 Phase 2
0.7283 Intermediate Similarity NPD7945 Clinical (unspecified phase)
0.7278 Intermediate Similarity NPD6584 Phase 3
0.7278 Intermediate Similarity NPD4123 Phase 3
0.7263 Intermediate Similarity NPD6607 Clinical (unspecified phase)
0.7261 Intermediate Similarity NPD7258 Clinical (unspecified phase)
0.725 Intermediate Similarity NPD5155 Approved
0.725 Intermediate Similarity NPD7047 Phase 3
0.725 Intermediate Similarity NPD5156 Approved
0.724 Intermediate Similarity NPD4580 Approved
0.7239 Intermediate Similarity NPD823 Approved
0.7239 Intermediate Similarity NPD817 Approved
0.7238 Intermediate Similarity NPD6042 Phase 2
0.7238 Intermediate Similarity NPD42 Phase 2
0.7232 Intermediate Similarity NPD2042 Clinical (unspecified phase)
0.7232 Intermediate Similarity NPD2041 Clinical (unspecified phase)
0.7228 Intermediate Similarity NPD2968 Approved
0.7228 Intermediate Similarity NPD2971 Approved
0.7225 Intermediate Similarity NPD7438 Suspended
0.7222 Intermediate Similarity NPD3062 Approved
0.7222 Intermediate Similarity NPD3061 Approved
0.7222 Intermediate Similarity NPD3059 Approved
0.7219 Intermediate Similarity NPD3124 Discontinued
0.7215 Intermediate Similarity NPD4103 Phase 2
0.7215 Intermediate Similarity NPD4104 Clinical (unspecified phase)
0.7211 Intermediate Similarity NPD5582 Discontinued
0.7209 Intermediate Similarity NPD4005 Discontinued
0.7205 Intermediate Similarity NPD7294 Phase 1
0.72 Intermediate Similarity NPD6063 Approved
0.72 Intermediate Similarity NPD5977 Approved
0.72 Intermediate Similarity NPD5978 Approved
0.7198 Intermediate Similarity NPD7479 Phase 2
0.7197 Intermediate Similarity NPD4659 Approved
0.7196 Intermediate Similarity NPD7262 Phase 1
0.7195 Intermediate Similarity NPD7718 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD5976 Discontinued
0.7189 Intermediate Similarity NPD7090 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD2606 Approved
0.7188 Intermediate Similarity NPD2605 Approved
0.7188 Intermediate Similarity NPD3594 Approved
0.7188 Intermediate Similarity NPD3595 Approved
0.7181 Intermediate Similarity NPD6656 Clinical (unspecified phase)
0.7181 Intermediate Similarity NPD5525 Clinical (unspecified phase)
0.7176 Intermediate Similarity NPD7019 Approved
0.7176 Intermediate Similarity NPD7020 Approved
0.7174 Intermediate Similarity NPD7132 Clinical (unspecified phase)
0.7169 Intermediate Similarity NPD2029 Clinical (unspecified phase)
0.7169 Intermediate Similarity NPD7030 Discontinued
0.7166 Intermediate Similarity NPD7243 Clinical (unspecified phase)
0.7152 Intermediate Similarity NPD2154 Approved
0.7152 Intermediate Similarity NPD2155 Approved
0.7152 Intermediate Similarity NPD2156 Approved
0.7151 Intermediate Similarity NPD4210 Discontinued
0.7151 Intermediate Similarity NPD6747 Phase 1
0.7143 Intermediate Similarity NPD6658 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD5312 Approved
0.7143 Intermediate Similarity NPD6748 Discontinued
0.7143 Intermediate Similarity NPD5313 Approved
0.7135 Intermediate Similarity NPD7280 Phase 3
0.7135 Intermediate Similarity NPD2904 Discontinued
0.7135 Intermediate Similarity NPD4420 Approved
0.7135 Intermediate Similarity NPD7281 Phase 3
0.7135 Intermediate Similarity NPD5261 Clinical (unspecified phase)
0.7134 Intermediate Similarity NPD5314 Approved
0.7125 Intermediate Similarity NPD3637 Approved
0.7125 Intermediate Similarity NPD3636 Approved
0.7125 Intermediate Similarity NPD3635 Approved
0.712 Intermediate Similarity NPD7039 Approved
0.712 Intermediate Similarity NPD7038 Approved
0.7118 Intermediate Similarity NPD7213 Phase 3
0.7118 Intermediate Similarity NPD7212 Phase 2
0.7118 Intermediate Similarity NPD7598 Phase 2
0.7117 Intermediate Similarity NPD2238 Phase 2
0.7107 Intermediate Similarity NPD3053 Approved
0.7107 Intermediate Similarity NPD3055 Approved
0.7101 Intermediate Similarity NPD3692 Discontinued
0.7099 Intermediate Similarity NPD598 Approved
0.7099 Intermediate Similarity NPD601 Approved
0.7099 Intermediate Similarity NPD597 Approved
0.7097 Intermediate Similarity NPD4093 Discontinued
0.7093 Intermediate Similarity NPD1914 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