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: NPC215795

*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
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 25118.9 nM PMID[569757]
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 28183.8 nM PMID[569757]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 14125.4 nM PMID[569757]
NPT55 Individual Protein Putative fructose-1,6-bisphosphate aldolase Giardia intestinalis Potency = 7062.7 nM PMID[569757]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 39810.7 nM PMID[569757]
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency n.a. 19952.6 nM PMID[569757]
NPT199 Individual Protein DNA polymerase kappa Homo sapiens Potency n.a. 15848.9 nM PMID[569757]
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency n.a. 50118.7 nM PMID[569757]
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 31622.8 nM PMID[569757]
NPT2 Others Unspecified Potency n.a. 10000.0 nM PMID[569757]
NPT2 Others Unspecified Potency n.a. 22387.2 nM PMID[569757]

☑ 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 NPC215795 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
1.0 High Similarity NPC176199
0.9688 High Similarity NPC37423
0.9688 High Similarity NPC275305
0.9568 High Similarity NPC68354
0.95 High Similarity NPC194411
0.9182 High Similarity NPC318065
0.9182 High Similarity NPC206819
0.8944 High Similarity NPC56765
0.8902 High Similarity NPC95783
0.8712 High Similarity NPC41257
0.8704 High Similarity NPC51054
0.8688 High Similarity NPC105818
0.8688 High Similarity NPC24678
0.865 High Similarity NPC286427
0.8623 High Similarity NPC201700
0.858 High Similarity NPC313791
0.8553 High Similarity NPC159856
0.8553 High Similarity NPC314372
0.8538 High Similarity NPC151939
0.8521 High Similarity NPC470498
0.8485 Intermediate Similarity NPC92796
0.8485 Intermediate Similarity NPC135141
0.8476 Intermediate Similarity NPC469785
0.8452 Intermediate Similarity NPC474561
0.8452 Intermediate Similarity NPC49954
0.8443 Intermediate Similarity NPC90723
0.8439 Intermediate Similarity NPC300688
0.8428 Intermediate Similarity NPC190296
0.8424 Intermediate Similarity NPC469762
0.8415 Intermediate Similarity NPC470507
0.8402 Intermediate Similarity NPC63751
0.8354 Intermediate Similarity NPC469763
0.8354 Intermediate Similarity NPC25008
0.8354 Intermediate Similarity NPC259644
0.8354 Intermediate Similarity NPC73952
0.8354 Intermediate Similarity NPC469760
0.8354 Intermediate Similarity NPC469765
0.8354 Intermediate Similarity NPC469786
0.8344 Intermediate Similarity NPC33421
0.8343 Intermediate Similarity NPC54988
0.8343 Intermediate Similarity NPC19679
0.8333 Intermediate Similarity NPC102423
0.8333 Intermediate Similarity NPC472587
0.8323 Intermediate Similarity NPC44773
0.8323 Intermediate Similarity NPC215584
0.8303 Intermediate Similarity NPC211572
0.8303 Intermediate Similarity NPC80597
0.8303 Intermediate Similarity NPC212376
0.8303 Intermediate Similarity NPC70922
0.8303 Intermediate Similarity NPC75540
0.8303 Intermediate Similarity NPC38736
0.8282 Intermediate Similarity NPC37548
0.8274 Intermediate Similarity NPC282231
0.8253 Intermediate Similarity NPC184476
0.8239 Intermediate Similarity NPC73767
0.8225 Intermediate Similarity NPC311276
0.8225 Intermediate Similarity NPC194640
0.8225 Intermediate Similarity NPC40779
0.8214 Intermediate Similarity NPC131718
0.8214 Intermediate Similarity NPC279918
0.8197 Intermediate Similarity NPC229332
0.8187 Intermediate Similarity NPC469779
0.8187 Intermediate Similarity NPC469780
0.8187 Intermediate Similarity NPC469783
0.8187 Intermediate Similarity NPC469761
0.8187 Intermediate Similarity NPC469784
0.8187 Intermediate Similarity NPC469768
0.8187 Intermediate Similarity NPC469767
0.8171 Intermediate Similarity NPC187951
0.8137 Intermediate Similarity NPC469766
0.8129 Intermediate Similarity NPC160105
0.8125 Intermediate Similarity NPC110126
0.8121 Intermediate Similarity NPC53947
0.8114 Intermediate Similarity NPC59269
0.8113 Intermediate Similarity NPC84911
0.811 Intermediate Similarity NPC471957
0.8103 Intermediate Similarity NPC329688
0.8103 Intermediate Similarity NPC189812
0.8079 Intermediate Similarity NPC233936
0.8061 Intermediate Similarity NPC124005
0.805 Intermediate Similarity NPC96102
0.805 Intermediate Similarity NPC261195
0.805 Intermediate Similarity NPC29886
0.8047 Intermediate Similarity NPC230869
0.8046 Intermediate Similarity NPC314603
0.8046 Intermediate Similarity NPC34508
0.8037 Intermediate Similarity NPC242556
0.8034 Intermediate Similarity NPC163055
0.8023 Intermediate Similarity NPC49217
0.8021 Intermediate Similarity NPC300183
0.8 Intermediate Similarity NPC105127
0.8 Intermediate Similarity NPC474707
0.7989 Intermediate Similarity NPC133366
0.7989 Intermediate Similarity NPC228835
0.7966 Intermediate Similarity NPC11126
0.7966 Intermediate Similarity NPC213468
0.7956 Intermediate Similarity NPC204565
0.7956 Intermediate Similarity NPC317030
0.7944 Intermediate Similarity NPC280290
0.7939 Intermediate Similarity NPC288838
0.7939 Intermediate Similarity NPC143872
0.7935 Intermediate Similarity NPC474177
0.7931 Intermediate Similarity NPC280548
0.7917 Intermediate Similarity NPC200214
0.7912 Intermediate Similarity NPC65215
0.7912 Intermediate Similarity NPC173028
0.791 Intermediate Similarity NPC248454
0.7895 Intermediate Similarity NPC473320
0.7886 Intermediate Similarity NPC6982
0.7882 Intermediate Similarity NPC216643
0.787 Intermediate Similarity NPC471458
0.7865 Intermediate Similarity NPC270009
0.7861 Intermediate Similarity NPC265576
0.7857 Intermediate Similarity NPC470233
0.7857 Intermediate Similarity NPC216713
0.7853 Intermediate Similarity NPC279081
0.7845 Intermediate Similarity NPC15102
0.7842 Intermediate Similarity NPC98715
0.7841 Intermediate Similarity NPC472123
0.7833 Intermediate Similarity NPC48938
0.7831 Intermediate Similarity NPC129042
0.7811 Intermediate Similarity NPC325903
0.7802 Intermediate Similarity NPC94752
0.7799 Intermediate Similarity NPC82295
0.7784 Intermediate Similarity NPC47190
0.7784 Intermediate Similarity NPC477134
0.7784 Intermediate Similarity NPC21605
0.7778 Intermediate Similarity NPC192270
0.7771 Intermediate Similarity NPC317430
0.7771 Intermediate Similarity NPC154293
0.7746 Intermediate Similarity NPC16667
0.7744 Intermediate Similarity NPC230002
0.7738 Intermediate Similarity NPC321911
0.7736 Intermediate Similarity NPC22079
0.772 Intermediate Similarity NPC225821
0.772 Intermediate Similarity NPC46225
0.7719 Intermediate Similarity NPC285469
0.7701 Intermediate Similarity NPC294693
0.7697 Intermediate Similarity NPC63157
0.7697 Intermediate Similarity NPC293216
0.7697 Intermediate Similarity NPC473868
0.7692 Intermediate Similarity NPC475422
0.7688 Intermediate Similarity NPC304187
0.7688 Intermediate Similarity NPC477166
0.7683 Intermediate Similarity NPC312092
0.768 Intermediate Similarity NPC127677
0.768 Intermediate Similarity NPC258062
0.768 Intermediate Similarity NPC87755
0.7679 Intermediate Similarity NPC201380
0.7679 Intermediate Similarity NPC179787
0.7679 Intermediate Similarity NPC469811
0.7669 Intermediate Similarity NPC251722
0.7669 Intermediate Similarity NPC314102
0.7665 Intermediate Similarity NPC475602
0.7663 Intermediate Similarity NPC17059
0.7657 Intermediate Similarity NPC470508
0.7654 Intermediate Similarity NPC288785
0.765 Intermediate Similarity NPC476319
0.7641 Intermediate Similarity NPC271862
0.7636 Intermediate Similarity NPC59084
0.7632 Intermediate Similarity NPC32200
0.763 Intermediate Similarity NPC475990
0.763 Intermediate Similarity NPC6436
0.7624 Intermediate Similarity NPC198339
0.7624 Intermediate Similarity NPC24864
0.7622 Intermediate Similarity NPC169433
0.7619 Intermediate Similarity NPC63545
0.7616 Intermediate Similarity NPC141353
0.7611 Intermediate Similarity NPC293472
0.7611 Intermediate Similarity NPC326575
0.7609 Intermediate Similarity NPC171171
0.7607 Intermediate Similarity NPC325252
0.7606 Intermediate Similarity NPC157828
0.7606 Intermediate Similarity NPC195239
0.76 Intermediate Similarity NPC271734
0.7596 Intermediate Similarity NPC165495
0.7586 Intermediate Similarity NPC122141
0.7579 Intermediate Similarity NPC473640
0.7578 Intermediate Similarity NPC256893
0.7578 Intermediate Similarity NPC475450
0.7577 Intermediate Similarity NPC475288
0.7576 Intermediate Similarity NPC88097
0.7572 Intermediate Similarity NPC299594
0.7569 Intermediate Similarity NPC472443
0.7566 Intermediate Similarity NPC11445
0.7566 Intermediate Similarity NPC205403
0.7561 Intermediate Similarity NPC150259
0.7558 Intermediate Similarity NPC207726
0.7558 Intermediate Similarity NPC34844
0.7556 Intermediate Similarity NPC280852
0.7556 Intermediate Similarity NPC203754
0.7556 Intermediate Similarity NPC150048
0.7556 Intermediate Similarity NPC267885
0.7554 Intermediate Similarity NPC308931
0.7554 Intermediate Similarity NPC99939
0.7546 Intermediate Similarity NPC198988
0.7544 Intermediate Similarity NPC470823
0.7542 Intermediate Similarity NPC97525
0.7541 Intermediate Similarity NPC139291
0.7541 Intermediate Similarity NPC472108

  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 NPC215795 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
0.9568 High Similarity NPD3505 Approved
0.9568 High Similarity NPD3506 Approved
0.9509 High Similarity NPD4076 Approved
0.9509 High Similarity NPD4079 Approved
0.8963 High Similarity NPD4638 Approved
0.8963 High Similarity NPD4640 Approved
0.8963 High Similarity NPD4639 Approved
0.8862 High Similarity NPD4128 Approved
0.881 High Similarity NPD4075 Phase 2
0.878 High Similarity NPD3323 Discontinued
0.8757 High Similarity NPD4181 Approved
0.8735 High Similarity NPD5069 Clinical (unspecified phase)
0.8571 High Similarity NPD3961 Discontinued
0.8521 High Similarity NPD3609 Approved
0.8521 High Similarity NPD3610 Approved
0.8509 High Similarity NPD3100 Discontinued
0.8503 High Similarity NPD5744 Clinical (unspecified phase)
0.8466 Intermediate Similarity NPD3486 Clinical (unspecified phase)
0.8421 Intermediate Similarity NPD5065 Approved
0.8324 Intermediate Similarity NPD6203 Clinical (unspecified phase)
0.8294 Intermediate Similarity NPD4779 Clinical (unspecified phase)
0.8294 Intermediate Similarity NPD5021 Discontinued
0.8282 Intermediate Similarity NPD4374 Clinical (unspecified phase)
0.8266 Intermediate Similarity NPD6375 Clinical (unspecified phase)
0.8256 Intermediate Similarity NPD4112 Clinical (unspecified phase)
0.8239 Intermediate Similarity NPD786 Approved
0.8232 Intermediate Similarity NPD4463 Approved
0.8232 Intermediate Similarity NPD4462 Approved
0.8148 Intermediate Similarity NPD5254 Discontinued
0.8137 Intermediate Similarity NPD1722 Approved
0.8114 Intermediate Similarity NPD2144 Approved
0.8098 Intermediate Similarity NPD6664 Approved
0.809 Intermediate Similarity NPD3607 Clinical (unspecified phase)
0.8079 Intermediate Similarity NPD3038 Discontinued
0.8056 Intermediate Similarity NPD8431 Approved
0.805 Intermediate Similarity NPD198 Clinical (unspecified phase)
0.8045 Intermediate Similarity NPD6610 Clinical (unspecified phase)
0.8035 Intermediate Similarity NPD4184 Clinical (unspecified phase)
0.8023 Intermediate Similarity NPD6595 Phase 3
0.8012 Intermediate Similarity NPD2172 Phase 1
0.7967 Intermediate Similarity NPD6281 Approved
0.7953 Intermediate Similarity NPD5315 Discontinued
0.7931 Intermediate Similarity NPD1325 Approved
0.7931 Intermediate Similarity NPD1326 Approved
0.7874 Intermediate Similarity NPD2640 Approved
0.7874 Intermediate Similarity NPD2641 Approved
0.7853 Intermediate Similarity NPD3943 Clinical (unspecified phase)
0.7838 Intermediate Similarity NPD5575 Clinical (unspecified phase)
0.7811 Intermediate Similarity NPD2837 Discontinued
0.7802 Intermediate Similarity NPD6217 Discontinued
0.7791 Intermediate Similarity NPD1403 Approved
0.7791 Intermediate Similarity NPD1404 Approved
0.7771 Intermediate Similarity NPD2185 Clinical (unspecified phase)
0.7725 Intermediate Similarity NPD1683 Approved
0.7717 Intermediate Similarity NPD8110 Clinical (unspecified phase)
0.7714 Intermediate Similarity NPD2639 Approved
0.7714 Intermediate Similarity NPD2642 Approved
0.7705 Intermediate Similarity NPD4426 Clinical (unspecified phase)
0.7688 Intermediate Similarity NPD3404 Approved
0.7684 Intermediate Similarity NPD5934 Clinical (unspecified phase)
0.7665 Intermediate Similarity NPD8094 Discontinued
0.766 Intermediate Similarity NPD2960 Clinical (unspecified phase)
0.7651 Intermediate Similarity NPD4637 Clinical (unspecified phase)
0.7644 Intermediate Similarity NPD1853 Clinical (unspecified phase)
0.7644 Intermediate Similarity NPD4511 Phase 1
0.7641 Intermediate Similarity NPD2125 Clinical (unspecified phase)
0.7637 Intermediate Similarity NPD5728 Clinical (unspecified phase)
0.7624 Intermediate Similarity NPD6277 Clinical (unspecified phase)
0.7617 Intermediate Similarity NPD5901 Discontinued
0.7616 Intermediate Similarity NPD2580 Discontinued
0.7614 Intermediate Similarity NPD8093 Discontinued
0.7604 Intermediate Similarity NPD5721 Clinical (unspecified phase)
0.759 Intermediate Similarity NPD7947 Clinical (unspecified phase)
0.7574 Intermediate Similarity NPD4547 Phase 3
0.7568 Intermediate Similarity NPD5590 Clinical (unspecified phase)
0.7557 Intermediate Similarity NPD4550 Clinical (unspecified phase)
0.7541 Intermediate Similarity NPD5106 Approved
0.7541 Intermediate Similarity NPD5105 Approved
0.754 Intermediate Similarity NPD6180 Clinical (unspecified phase)
0.7538 Intermediate Similarity NPD6838 Clinical (unspecified phase)
0.7526 Intermediate Similarity NPD7948 Phase 1
0.7515 Intermediate Similarity NPD7469 Discontinued
0.7514 Intermediate Similarity NPD2748 Clinical (unspecified phase)
0.7513 Intermediate Similarity NPD7619 Phase 3
0.7513 Intermediate Similarity NPD7618 Phase 3
0.75 Intermediate Similarity NPD3583 Phase 2
0.75 Intermediate Similarity NPD482 Approved
0.75 Intermediate Similarity NPD4615 Phase 2
0.7487 Intermediate Similarity NPD5145 Clinical (unspecified phase)
0.7486 Intermediate Similarity NPD3117 Approved
0.7486 Intermediate Similarity NPD3116 Approved
0.7471 Intermediate Similarity NPD4702 Approved
0.7471 Intermediate Similarity NPD4703 Approved
0.7459 Intermediate Similarity NPD749 Clinical (unspecified phase)
0.7446 Intermediate Similarity NPD2092 Phase 2
0.7446 Intermediate Similarity NPD2095 Phase 2
0.7446 Intermediate Similarity NPD2094 Phase 2
0.7409 Intermediate Similarity NPD8248 Clinical (unspecified phase)
0.7407 Intermediate Similarity NPD3475 Approved
0.7407 Intermediate Similarity NPD3476 Approved
0.7405 Intermediate Similarity NPD2096 Phase 2
0.7405 Intermediate Similarity NPD2091 Phase 2
0.7403 Intermediate Similarity NPD2928 Phase 2
0.7398 Intermediate Similarity NPD7958 Clinical (unspecified phase)
0.7398 Intermediate Similarity NPD7957 Phase 1
0.7385 Intermediate Similarity NPD8072 Approved
0.7378 Intermediate Similarity NPD4029 Approved
0.7378 Intermediate Similarity NPD3385 Approved
0.7378 Intermediate Similarity NPD4028 Approved
0.7378 Intermediate Similarity NPD4030 Approved
0.7363 Intermediate Similarity NPD5100 Phase 3
0.736 Intermediate Similarity NPD2719 Clinical (unspecified phase)
0.736 Intermediate Similarity NPD2720 Phase 1
0.7358 Intermediate Similarity NPD6661 Clinical (unspecified phase)
0.7356 Intermediate Similarity NPD977 Approved
0.7356 Intermediate Similarity NPD976 Approved
0.7356 Intermediate Similarity NPD975 Approved
0.7354 Intermediate Similarity NPD6630 Clinical (unspecified phase)
0.7349 Intermediate Similarity NPD1262 Discovery
0.7348 Intermediate Similarity NPD750 Phase 2
0.7347 Intermediate Similarity NPD8272 Phase 2
0.7341 Intermediate Similarity NPD2882 Phase 1
0.7329 Intermediate Similarity NPD2118 Approved
0.7329 Intermediate Similarity NPD2119 Approved
0.731 Intermediate Similarity NPD4862 Clinical (unspecified phase)
0.7303 Intermediate Similarity NPD5138 Approved
0.7303 Intermediate Similarity NPD5140 Approved
0.7302 Intermediate Similarity NPD5117 Phase 2
0.73 Intermediate Similarity NPD7470 Discontinued
0.7295 Intermediate Similarity NPD7271 Approved
0.7294 Intermediate Similarity NPD3813 Approved
0.7294 Intermediate Similarity NPD1918 Clinical (unspecified phase)
0.7287 Intermediate Similarity NPD2310 Clinical (unspecified phase)
0.7278 Intermediate Similarity NPD1592 Phase 3
0.7278 Intermediate Similarity NPD2390 Clinical (unspecified phase)
0.7277 Intermediate Similarity NPD1304 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD7781 Approved
0.7273 Intermediate Similarity NPD3944 Approved
0.7273 Intermediate Similarity NPD3942 Approved
0.7273 Intermediate Similarity NPD7424 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD7780 Approved
0.7268 Intermediate Similarity NPD2381 Approved
0.7268 Intermediate Similarity NPD2380 Approved
0.7268 Intermediate Similarity NPD7621 Clinical (unspecified phase)
0.7268 Intermediate Similarity NPD2382 Approved
0.7264 Intermediate Similarity NPD3330 Phase 1
0.7245 Intermediate Similarity NPD6975 Discontinued
0.7239 Intermediate Similarity NPD3654 Approved
0.7238 Intermediate Similarity NPD5436 Phase 1
0.7232 Intermediate Similarity NPD5255 Approved
0.7232 Intermediate Similarity NPD3433 Clinical (unspecified phase)
0.7225 Intermediate Similarity NPD7730 Approved
0.7225 Intermediate Similarity NPD7731 Approved
0.7222 Intermediate Similarity NPD992 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD991 Phase 2
0.7219 Intermediate Similarity NPD4957 Phase 2
0.7216 Intermediate Similarity NPD2150 Discontinued
0.7214 Intermediate Similarity NPD4614 Clinical (unspecified phase)
0.7211 Intermediate Similarity NPD3871 Clinical (unspecified phase)
0.7211 Intermediate Similarity NPD3870 Clinical (unspecified phase)
0.7204 Intermediate Similarity NPD1895 Discontinued
0.7196 Intermediate Similarity NPD3002 Clinical (unspecified phase)
0.7192 Intermediate Similarity NPD8112 Clinical (unspecified phase)
0.7189 Intermediate Similarity NPD8386 Phase 2
0.7188 Intermediate Similarity NPD802 Phase 2
0.7188 Intermediate Similarity NPD1038 Approved
0.7186 Intermediate Similarity NPD8493 Clinical (unspecified phase)
0.7182 Intermediate Similarity NPD5862 Discovery
0.7172 Intermediate Similarity NPD5426 Phase 3
0.7166 Intermediate Similarity NPD3320 Approved
0.7166 Intermediate Similarity NPD2391 Clinical (unspecified phase)
0.7166 Intermediate Similarity NPD3318 Approved
0.7166 Intermediate Similarity NPD5596 Phase 2
0.7166 Intermediate Similarity NPD3319 Phase 1
0.7165 Intermediate Similarity NPD3830 Phase 1
0.7164 Intermediate Similarity NPD7998 Clinical (unspecified phase)
0.7164 Intermediate Similarity NPD4051 Discontinued
0.7157 Intermediate Similarity NPD8073 Approved
0.7156 Intermediate Similarity NPD7824 Approved
0.7151 Intermediate Similarity NPD5473 Discontinued
0.7151 Intermediate Similarity NPD8464 Clinical (unspecified phase)
0.7151 Intermediate Similarity NPD972 Clinical (unspecified phase)
0.715 Intermediate Similarity NPD7024 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6476 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6554 Approved
0.7143 Intermediate Similarity NPD6479 Discontinued
0.7143 Intermediate Similarity NPD6158 Phase 2
0.7143 Intermediate Similarity NPD4601 Approved
0.7143 Intermediate Similarity NPD45 Approved
0.7143 Intermediate Similarity NPD4600 Approved
0.7135 Intermediate Similarity NPD3717 Discontinued
0.7135 Intermediate Similarity NPD2006 Phase 2
0.7135 Intermediate Similarity NPD2007 Clinical (unspecified phase)
0.7129 Intermediate Similarity NPD5066 Phase 2
0.7129 Intermediate Similarity NPD5067 Phase 2
0.7128 Intermediate Similarity NPD7564 Discontinued
0.7126 Intermediate Similarity NPD4880 Discontinued
0.7126 Intermediate Similarity NPD2430 Phase 2
0.712 Intermediate Similarity NPD4499 Approved
0.7119 Intermediate Similarity NPD3113 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