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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: NPC167272

*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
NPT1099 Individual Protein Smoothened homolog Homo sapiens Activity = 69.7 % PMID[569216]
NPT198 Individual Protein Vitamin D receptor Homo sapiens Activity > 100.0 uM PMID[569216]
NPT198 Individual Protein Vitamin D receptor Homo sapiens Activity = 43.5 uM PMID[569216]
NPT139 Cell Line HT-29 Homo sapiens GI50 > 100000.0 nM PMID[569216]
NPT139 Cell Line HT-29 Homo sapiens FC = 1.2 n.a. PMID[569216]
NPT139 Cell Line HT-29 Homo sapiens FC = 27.5 n.a. PMID[569216]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. GI50 = 46000.0 nM PMID[569216]
NPT610 Others Molecular identity unknown FC = 1.1 n.a. PMID[569216]
NPT610 Others Molecular identity unknown FC = 33.8 n.a. PMID[569216]

☑ 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 NPC167272 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 NPC269877
0.9846 High Similarity NPC9161
0.9846 High Similarity NPC49422
0.9412 High Similarity NPC329090
0.9412 High Similarity NPC27395
0.9275 High Similarity NPC328104
0.9275 High Similarity NPC319090
0.9143 High Similarity NPC315261
0.8889 High Similarity NPC307965
0.8889 High Similarity NPC18603
0.8889 High Similarity NPC76931
0.8732 High Similarity NPC162742
0.8732 High Similarity NPC304309
0.8732 High Similarity NPC230301
0.8732 High Similarity NPC134847
0.8732 High Similarity NPC285893
0.8732 High Similarity NPC28657
0.8732 High Similarity NPC22105
0.8732 High Similarity NPC288035
0.8732 High Similarity NPC136188
0.8676 High Similarity NPC160209
0.8649 High Similarity NPC324772
0.8611 High Similarity NPC321016
0.8611 High Similarity NPC321381
0.8611 High Similarity NPC107059
0.8611 High Similarity NPC300324
0.8611 High Similarity NPC113733
0.8611 High Similarity NPC240604
0.8533 High Similarity NPC320525
0.8493 Intermediate Similarity NPC155986
0.8493 Intermediate Similarity NPC198968
0.8493 Intermediate Similarity NPC34019
0.8493 Intermediate Similarity NPC318495
0.8472 Intermediate Similarity NPC471468
0.8472 Intermediate Similarity NPC141071
0.8472 Intermediate Similarity NPC257347
0.8472 Intermediate Similarity NPC471723
0.8451 Intermediate Similarity NPC474140
0.8382 Intermediate Similarity NPC149680
0.8378 Intermediate Similarity NPC477522
0.8378 Intermediate Similarity NPC87604
0.8378 Intermediate Similarity NPC205455
0.8378 Intermediate Similarity NPC473943
0.8378 Intermediate Similarity NPC474216
0.8378 Intermediate Similarity NPC186191
0.8356 Intermediate Similarity NPC189883
0.8356 Intermediate Similarity NPC244488
0.8356 Intermediate Similarity NPC129165
0.8356 Intermediate Similarity NPC237460
0.8356 Intermediate Similarity NPC134330
0.8356 Intermediate Similarity NPC247325
0.8312 Intermediate Similarity NPC320548
0.8267 Intermediate Similarity NPC84694
0.8267 Intermediate Similarity NPC28862
0.8267 Intermediate Similarity NPC109546
0.8267 Intermediate Similarity NPC143182
0.8267 Intermediate Similarity NPC81306
0.8267 Intermediate Similarity NPC47982
0.8267 Intermediate Similarity NPC328714
0.8235 Intermediate Similarity NPC477009
0.8235 Intermediate Similarity NPC238352
0.8194 Intermediate Similarity NPC68443
0.8182 Intermediate Similarity NPC201852
0.8169 Intermediate Similarity NPC145498
0.8158 Intermediate Similarity NPC234193
0.8158 Intermediate Similarity NPC26117
0.8158 Intermediate Similarity NPC164840
0.8158 Intermediate Similarity NPC209944
0.8158 Intermediate Similarity NPC241290
0.8143 Intermediate Similarity NPC208999
0.8133 Intermediate Similarity NPC6978
0.8133 Intermediate Similarity NPC65897
0.8133 Intermediate Similarity NPC138621
0.8133 Intermediate Similarity NPC477514
0.8133 Intermediate Similarity NPC302041
0.8133 Intermediate Similarity NPC285761
0.8133 Intermediate Similarity NPC318136
0.8133 Intermediate Similarity NPC275910
0.8133 Intermediate Similarity NPC167037
0.8133 Intermediate Similarity NPC85346
0.8133 Intermediate Similarity NPC244385
0.8108 Intermediate Similarity NPC202642
0.8108 Intermediate Similarity NPC470362
0.8108 Intermediate Similarity NPC46160
0.8108 Intermediate Similarity NPC96319
0.8088 Intermediate Similarity NPC290367
0.8088 Intermediate Similarity NPC225415
0.8088 Intermediate Similarity NPC309300
0.8082 Intermediate Similarity NPC469534
0.8082 Intermediate Similarity NPC469533
0.8082 Intermediate Similarity NPC469593
0.8077 Intermediate Similarity NPC470384
0.806 Intermediate Similarity NPC274704
0.8056 Intermediate Similarity NPC242001
0.8052 Intermediate Similarity NPC47761
0.8052 Intermediate Similarity NPC470383
0.8052 Intermediate Similarity NPC474683
0.8052 Intermediate Similarity NPC264245
0.8052 Intermediate Similarity NPC474752
0.8052 Intermediate Similarity NPC474531
0.8052 Intermediate Similarity NPC82986
0.8052 Intermediate Similarity NPC474731
0.8052 Intermediate Similarity NPC7505
0.8052 Intermediate Similarity NPC23852
0.8052 Intermediate Similarity NPC474759
0.8052 Intermediate Similarity NPC209620
0.8026 Intermediate Similarity NPC1319
0.8026 Intermediate Similarity NPC30986
0.8026 Intermediate Similarity NPC80530
0.8026 Intermediate Similarity NPC209430
0.8026 Intermediate Similarity NPC273410
0.8 Intermediate Similarity NPC214570
0.7975 Intermediate Similarity NPC238485
0.7975 Intermediate Similarity NPC474493
0.7973 Intermediate Similarity NPC118508
0.7973 Intermediate Similarity NPC121744
0.7973 Intermediate Similarity NPC322353
0.7971 Intermediate Similarity NPC19569
0.7949 Intermediate Similarity NPC49964
0.7949 Intermediate Similarity NPC5985
0.7949 Intermediate Similarity NPC202389
0.7949 Intermediate Similarity NPC189972
0.7949 Intermediate Similarity NPC470614
0.7949 Intermediate Similarity NPC20853
0.7949 Intermediate Similarity NPC50964
0.7949 Intermediate Similarity NPC101462
0.7949 Intermediate Similarity NPC1272
0.7945 Intermediate Similarity NPC471799
0.7941 Intermediate Similarity NPC279200
0.7922 Intermediate Similarity NPC102253
0.7922 Intermediate Similarity NPC236112
0.7922 Intermediate Similarity NPC13554
0.7922 Intermediate Similarity NPC322313
0.7922 Intermediate Similarity NPC236237
0.7917 Intermediate Similarity NPC475728
0.7895 Intermediate Similarity NPC312328
0.7887 Intermediate Similarity NPC216460
0.7887 Intermediate Similarity NPC32055
0.7867 Intermediate Similarity NPC73875
0.7857 Intermediate Similarity NPC476039
0.7857 Intermediate Similarity NPC222366
0.7857 Intermediate Similarity NPC286669
0.7848 Intermediate Similarity NPC317458
0.7848 Intermediate Similarity NPC474634
0.7848 Intermediate Similarity NPC475789
0.7838 Intermediate Similarity NPC477138
0.7838 Intermediate Similarity NPC243342
0.7838 Intermediate Similarity NPC471797
0.7821 Intermediate Similarity NPC6707
0.7808 Intermediate Similarity NPC111234
0.7808 Intermediate Similarity NPC167706
0.7805 Intermediate Similarity NPC470542
0.7792 Intermediate Similarity NPC472463
0.7761 Intermediate Similarity NPC5698
0.775 Intermediate Similarity NPC221758
0.775 Intermediate Similarity NPC33913
0.775 Intermediate Similarity NPC472265
0.775 Intermediate Similarity NPC205845
0.775 Intermediate Similarity NPC231310
0.775 Intermediate Similarity NPC185568
0.775 Intermediate Similarity NPC124172
0.775 Intermediate Similarity NPC59453
0.775 Intermediate Similarity NPC209802
0.7746 Intermediate Similarity NPC114651
0.7746 Intermediate Similarity NPC69649
0.7746 Intermediate Similarity NPC68703
0.7746 Intermediate Similarity NPC45782
0.7746 Intermediate Similarity NPC197805
0.7733 Intermediate Similarity NPC171148
0.7733 Intermediate Similarity NPC69383
0.7733 Intermediate Similarity NPC313179
0.7733 Intermediate Similarity NPC66566
0.7733 Intermediate Similarity NPC291503
0.7733 Intermediate Similarity NPC477923
0.7722 Intermediate Similarity NPC30166
0.7722 Intermediate Similarity NPC218616
0.7722 Intermediate Similarity NPC296701
0.7722 Intermediate Similarity NPC470049
0.7722 Intermediate Similarity NPC248886
0.7714 Intermediate Similarity NPC27243
0.7714 Intermediate Similarity NPC476737
0.7703 Intermediate Similarity NPC474743
0.7703 Intermediate Similarity NPC195489
0.7703 Intermediate Similarity NPC182717
0.7703 Intermediate Similarity NPC201373
0.7683 Intermediate Similarity NPC271967
0.7671 Intermediate Similarity NPC45296
0.7671 Intermediate Similarity NPC34834
0.7671 Intermediate Similarity NPC189745
0.7654 Intermediate Similarity NPC474349
0.7654 Intermediate Similarity NPC266511
0.7654 Intermediate Similarity NPC474189
0.7654 Intermediate Similarity NPC157257
0.7654 Intermediate Similarity NPC274448
0.7647 Intermediate Similarity NPC323153
0.7647 Intermediate Similarity NPC471081
0.7647 Intermediate Similarity NPC252809
0.7639 Intermediate Similarity NPC224532
0.7632 Intermediate Similarity NPC477925
0.7632 Intermediate Similarity NPC274079

  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 NPC167272 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
1.0 High Similarity NPD6923 Approved
1.0 High Similarity NPD6922 Approved
0.9846 High Similarity NPD7143 Approved
0.9846 High Similarity NPD7144 Approved
0.9697 High Similarity NPD7152 Approved
0.9697 High Similarity NPD7151 Approved
0.9697 High Similarity NPD7150 Approved
0.9412 High Similarity NPD6926 Approved
0.9412 High Similarity NPD6924 Approved
0.9143 High Similarity NPD6933 Approved
0.9014 High Similarity NPD6925 Approved
0.9014 High Similarity NPD5776 Phase 2
0.9014 High Similarity NPD6932 Approved
0.8889 High Similarity NPD7145 Approved
0.8767 High Similarity NPD6929 Approved
0.8767 High Similarity NPD6683 Phase 2
0.8732 High Similarity NPD6942 Approved
0.8732 High Similarity NPD7339 Approved
0.8649 High Similarity NPD6931 Approved
0.8649 High Similarity NPD6930 Phase 2
0.8649 High Similarity NPD7514 Phase 3
0.863 High Similarity NPD7322 Clinical (unspecified phase)
0.8533 High Similarity NPD6902 Approved
0.84 Intermediate Similarity NPD7509 Discontinued
0.84 Intermediate Similarity NPD7332 Phase 2
0.8312 Intermediate Similarity NPD6695 Phase 3
0.8289 Intermediate Similarity NPD6898 Phase 1
0.8205 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.8108 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.8101 Intermediate Similarity NPD6893 Approved
0.7922 Intermediate Similarity NPD7525 Registered
0.7901 Intermediate Similarity NPD7524 Approved
0.7901 Intermediate Similarity NPD7750 Discontinued
0.7838 Intermediate Similarity NPD4785 Approved
0.7838 Intermediate Similarity NPD4784 Approved
0.7808 Intermediate Similarity NPD4243 Approved
0.775 Intermediate Similarity NPD4786 Approved
0.7733 Intermediate Similarity NPD8264 Approved
0.7529 Intermediate Similarity NPD7087 Discontinued
0.7529 Intermediate Similarity NPD7637 Suspended
0.75 Intermediate Similarity NPD3667 Approved
0.7412 Intermediate Similarity NPD7136 Phase 2
0.7349 Intermediate Similarity NPD5279 Phase 3
0.7273 Intermediate Similarity NPD4190 Phase 3
0.7273 Intermediate Similarity NPD5275 Approved
0.7262 Intermediate Similarity NPD4751 Clinical (unspecified phase)
0.7125 Intermediate Similarity NPD7645 Phase 2
0.7108 Intermediate Similarity NPD3133 Approved
0.7108 Intermediate Similarity NPD3665 Phase 1
0.7108 Intermediate Similarity NPD3666 Approved
0.7093 Intermediate Similarity NPD5328 Approved
0.7037 Intermediate Similarity NPD4748 Discontinued
0.6941 Remote Similarity NPD3618 Phase 1
0.6932 Remote Similarity NPD6079 Approved
0.6914 Remote Similarity NPD4195 Approved
0.6854 Remote Similarity NPD6399 Phase 3
0.6812 Remote Similarity NPD4219 Approved
0.679 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6706 Remote Similarity NPD3668 Phase 3
0.6705 Remote Similarity NPD4753 Phase 2
0.6667 Remote Similarity NPD4223 Phase 3
0.6667 Remote Similarity NPD4221 Approved
0.6667 Remote Similarity NPD4202 Approved
0.6628 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6628 Remote Similarity NPD5329 Approved
0.6627 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6598 Remote Similarity NPD7333 Discontinued
0.6588 Remote Similarity NPD4788 Approved
0.6582 Remote Similarity NPD4732 Discontinued
0.6575 Remote Similarity NPD368 Approved
0.6552 Remote Similarity NPD5280 Approved
0.6552 Remote Similarity NPD4694 Approved
0.6512 Remote Similarity NPD4197 Approved
0.65 Remote Similarity NPD5733 Approved
0.6456 Remote Similarity NPD5276 Approved
0.6452 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6452 Remote Similarity NPD5221 Approved
0.6452 Remote Similarity NPD4697 Phase 3
0.6452 Remote Similarity NPD5222 Approved
0.6429 Remote Similarity NPD6640 Phase 3
0.6404 Remote Similarity NPD4518 Approved
0.6395 Remote Similarity NPD5362 Discontinued
0.6395 Remote Similarity NPD5332 Approved
0.6395 Remote Similarity NPD5331 Approved
0.6383 Remote Similarity NPD4755 Approved
0.6383 Remote Similarity NPD6083 Phase 2
0.6383 Remote Similarity NPD6084 Phase 2
0.6383 Remote Similarity NPD5173 Approved
0.6374 Remote Similarity NPD6411 Approved
0.6364 Remote Similarity NPD6409 Approved
0.6364 Remote Similarity NPD5205 Approved
0.6364 Remote Similarity NPD4688 Approved
0.6364 Remote Similarity NPD4690 Approved
0.6364 Remote Similarity NPD4693 Phase 3
0.6364 Remote Similarity NPD6684 Approved
0.6364 Remote Similarity NPD5330 Approved
0.6364 Remote Similarity NPD7334 Approved
0.6364 Remote Similarity NPD4138 Approved
0.6364 Remote Similarity NPD7521 Approved
0.6364 Remote Similarity NPD4689 Approved
0.6364 Remote Similarity NPD7146 Approved
0.6353 Remote Similarity NPD4790 Discontinued
0.6344 Remote Similarity NPD4629 Approved
0.6344 Remote Similarity NPD5210 Approved
0.6333 Remote Similarity NPD6051 Approved
0.6329 Remote Similarity NPD4747 Approved
0.6316 Remote Similarity NPD7638 Approved
0.6296 Remote Similarity NPD4058 Approved
0.6296 Remote Similarity NPD4687 Approved
0.6282 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6264 Remote Similarity NPD4096 Approved
0.6264 Remote Similarity NPD4001 Clinical (unspecified phase)
0.625 Remote Similarity NPD5286 Approved
0.625 Remote Similarity NPD5285 Approved
0.625 Remote Similarity NPD4700 Approved
0.625 Remote Similarity NPD4696 Approved
0.625 Remote Similarity NPD7640 Approved
0.625 Remote Similarity NPD7639 Approved
0.6235 Remote Similarity NPD4821 Approved
0.6235 Remote Similarity NPD4819 Approved
0.6235 Remote Similarity NPD4822 Approved
0.6235 Remote Similarity NPD4820 Approved
0.6235 Remote Similarity NPD4695 Discontinued
0.6222 Remote Similarity NPD5737 Approved
0.6222 Remote Similarity NPD4723 Approved
0.6222 Remote Similarity NPD6903 Approved
0.6222 Remote Similarity NPD6672 Approved
0.6222 Remote Similarity NPD4722 Approved
0.6222 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6203 Remote Similarity NPD4137 Phase 3
0.6203 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6197 Remote Similarity NPD342 Phase 1
0.6196 Remote Similarity NPD5281 Approved
0.6196 Remote Similarity NPD7515 Phase 2
0.6196 Remote Similarity NPD5284 Approved
0.619 Remote Similarity NPD3617 Approved
0.619 Remote Similarity NPD4268 Approved
0.619 Remote Similarity NPD4271 Approved
0.6186 Remote Similarity NPD5223 Approved
0.618 Remote Similarity NPD5690 Phase 2
0.6163 Remote Similarity NPD5369 Approved
0.6154 Remote Similarity NPD6101 Approved
0.6154 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6146 Remote Similarity NPD5290 Discontinued
0.6136 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6125 Remote Similarity NPD6939 Phase 2
0.6125 Remote Similarity NPD4787 Phase 1
0.6125 Remote Similarity NPD4691 Approved
0.6125 Remote Similarity NPD6938 Clinical (unspecified phase)
0.6122 Remote Similarity NPD5224 Approved
0.6122 Remote Similarity NPD5211 Phase 2
0.6122 Remote Similarity NPD4633 Approved
0.6122 Remote Similarity NPD5226 Approved
0.6122 Remote Similarity NPD5225 Approved
0.6104 Remote Similarity NPD3171 Clinical (unspecified phase)
0.61 Remote Similarity NPD5739 Approved
0.61 Remote Similarity NPD6402 Approved
0.61 Remote Similarity NPD7128 Approved
0.61 Remote Similarity NPD6675 Approved
0.6092 Remote Similarity NPD4270 Approved
0.6092 Remote Similarity NPD4269 Approved
0.6067 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6061 Remote Similarity NPD5174 Approved
0.6061 Remote Similarity NPD5175 Approved
0.6061 Remote Similarity NPD4754 Approved
0.6049 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6049 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6047 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6047 Remote Similarity NPD5368 Approved
0.6047 Remote Similarity NPD4252 Approved
0.6029 Remote Similarity NPD8262 Approved
0.6022 Remote Similarity NPD8035 Phase 2
0.6022 Remote Similarity NPD8034 Phase 2
0.6 Remote Similarity NPD5695 Phase 3
0.6 Remote Similarity NPD6098 Approved
0.6 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6 Remote Similarity NPD5141 Approved
0.598 Remote Similarity NPD7320 Approved
0.598 Remote Similarity NPD6881 Approved
0.598 Remote Similarity NPD6899 Approved
0.5979 Remote Similarity NPD4225 Approved
0.5979 Remote Similarity NPD5696 Approved
0.5978 Remote Similarity NPD7285 Clinical (unspecified phase)
0.5977 Remote Similarity NPD4692 Approved
0.5977 Remote Similarity NPD4139 Approved
0.5957 Remote Similarity NPD5133 Approved
0.5957 Remote Similarity NPD5779 Approved
0.5957 Remote Similarity NPD5778 Approved
0.5955 Remote Similarity NPD5766 Clinical (unspecified phase)
0.5952 Remote Similarity NPD1346 Approved
0.5941 Remote Similarity NPD4768 Approved
0.5941 Remote Similarity NPD4767 Approved
0.5926 Remote Similarity NPD4789 Approved
0.5926 Remote Similarity NPD4245 Approved
0.5926 Remote Similarity NPD4244 Approved
0.5922 Remote Similarity NPD6372 Approved
0.5922 Remote Similarity NPD6373 Approved
0.5914 Remote Similarity NPD5785 Approved
0.5909 Remote Similarity NPD6435 Approved
0.5904 Remote Similarity NPD6113 Clinical (unspecified phase)

  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