Structure

Physi-Chem Properties

Molecular Weight:  992.46
Volume:  953.452
LogP:  3.085
LogD:  1.421
LogS:  -3.389
# Rotatable Bonds:  18
TPSA:  271.39
# H-Bond Aceptor:  19
# H-Bond Donor:  8
# Rings:  3
# Heavy Atoms:  20

MedChem Properties

QED Drug-Likeness Score:  0.093
Synthetic Accessibility Score:  6.86
Fsp3:  0.696
Lipinski Rule-of-5:  Rejected
Pfizer Rule:  Accepted
GSK Rule:  Rejected
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -6.349
MDCK Permeability:  5.041535405325703e-05
Pgp-inhibitor:  0.992
Pgp-substrate:  0.998
Human Intestinal Absorption (HIA):  0.564
20% Bioavailability (F20%):  0.041
30% Bioavailability (F30%):  0.935

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.048
Plasma Protein Binding (PPB):  72.18588256835938%
Volume Distribution (VD):  0.49
Pgp-substrate:  12.70871353149414%

ADMET: Metabolism

CYP1A2-inhibitor:  0.001
CYP1A2-substrate:  0.011
CYP2C19-inhibitor:  0.072
CYP2C19-substrate:  0.051
CYP2C9-inhibitor:  0.073
CYP2C9-substrate:  0.031
CYP2D6-inhibitor:  0.024
CYP2D6-substrate:  0.067
CYP3A4-inhibitor:  0.369
CYP3A4-substrate:  0.093

ADMET: Excretion

Clearance (CL):  3.675
Half-life (T1/2):  0.512

ADMET: Toxicity

hERG Blockers:  0.007
Human Hepatotoxicity (H-HT):  0.989
Drug-inuced Liver Injury (DILI):  0.968
AMES Toxicity:  0.004
Rat Oral Acute Toxicity:  0.19
Maximum Recommended Daily Dose:  0.927
Skin Sensitization:  0.071
Carcinogencity:  0.059
Eye Corrosion:  0.003
Eye Irritation:  0.003
Respiratory Toxicity:  0.249

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC248822

Natural Product ID:  NPC248822
Common Name*:   Kempopeptin B
IUPAC Name:   (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(butanoylamino)-3-methylbutanamide
Synonyms:  
Standard InCHIKey:  BESCRSMOIPNLKZ-PKCAXSCZSA-N
Standard InCHI:  InChI=1S/C46H73BrN8O11/c1-11-15-34(56)51-36(24(3)4)42(60)53-38-27(8)66-46(64)37(25(5)6)52-41(59)32(23-28-17-19-33(65-10)29(47)22-28)54(9)45(63)39(26(7)12-2)55-35(57)20-18-31(44(55)62)50-40(58)30(49-43(38)61)16-13-14-21-48/h17,19,22,24-27,30-32,35-39,57H,11-16,18,20-21,23,48H2,1-10H3,(H,49,61)(H,50,58)(H,51,56)(H,52,59)(H,53,60)/t26-,27+,30-,31-,32-,35+,36-,37-,38-,39-/m0/s1
SMILES:  CCCC(=N[C@@H](C(C)C)C(=N[C@H]1[C@@H](C)OC(=O)[C@H](C(C)C)N=C([C@H](Cc2ccc(c(c2)Br)OC)N(C)C(=O)[C@H]([C@@H](C)CC)N2[C@@H](CC[C@@H](C2=O)N=C([C@H](CCCCN)N=C1O)O)O)O)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL505477
PubChem CID:   25112655
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000264] Organic acids and derivatives
      • [CHEMONTID:0001813] Peptidomimetics
        • [CHEMONTID:0001961] Depsipeptides
          • [CHEMONTID:0001994] Cyclic depsipeptides

*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
NPO32881 Lyngbya sp. Species Oscillatoriaceae Bacteria n.a. Palauan n.a. PMID[12141859]
NPO32881 Lyngbya sp. Species Oscillatoriaceae Bacteria n.a. n.a. n.a. PMID[12502348]
NPO32881 Lyngbya sp. Species Oscillatoriaceae Bacteria n.a. n.a. n.a. PMID[12762789]
NPO32881 Lyngbya sp. Species Oscillatoriaceae Bacteria n.a. Palauan n.a. PMID[12762800]
NPO32881 Lyngbya sp. Species Oscillatoriaceae Bacteria n.a. n.a. n.a. PMID[14695793]
NPO32881 Lyngbya sp. Species Oscillatoriaceae Bacteria n.a. Florida Everglades n.a. PMID[17432902]
NPO32881 Lyngbya sp. Species Oscillatoriaceae Bacteria n.a. n.a. n.a. PMID[18693761]
NPO32881 Lyngbya sp. Species Oscillatoriaceae Bacteria n.a. Florida Keys n.a. PMID[21705224]

☑ 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
NPT2 Others Unspecified IC50 > 67000.0 nM PMID[554466]
NPT2929 Protein Family Pancreatic elastase Sus scrofa IC50 > 67000.0 nM PMID[554466]
NPT2 Others Unspecified IC50 = 8400.0 nM PMID[554466]

☑ 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 NPC248822 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
0.9548 High Similarity NPC473450
0.8681 High Similarity NPC65714
0.8613 High Similarity NPC46009
0.8541 High Similarity NPC471592
0.84 Intermediate Similarity NPC475123
0.84 Intermediate Similarity NPC475204
0.8305 Intermediate Similarity NPC306804
0.8232 Intermediate Similarity NPC473404
0.8212 Intermediate Similarity NPC50016
0.8202 Intermediate Similarity NPC273755
0.8182 Intermediate Similarity NPC107938
0.8182 Intermediate Similarity NPC294516
0.8171 Intermediate Similarity NPC472923
0.8146 Intermediate Similarity NPC230611
0.8122 Intermediate Similarity NPC194671
0.8122 Intermediate Similarity NPC45037
0.8122 Intermediate Similarity NPC269750
0.8101 Intermediate Similarity NPC137627
0.8098 Intermediate Similarity NPC299806
0.809 Intermediate Similarity NPC40234
0.8075 Intermediate Similarity NPC473378
0.8075 Intermediate Similarity NPC473407
0.8056 Intermediate Similarity NPC279871
0.8056 Intermediate Similarity NPC473402
0.7968 Intermediate Similarity NPC102959
0.7959 Intermediate Similarity NPC219350
0.7959 Intermediate Similarity NPC194699
0.7956 Intermediate Similarity NPC476227
0.7956 Intermediate Similarity NPC155506
0.7956 Intermediate Similarity NPC473354
0.7956 Intermediate Similarity NPC159767
0.7926 Intermediate Similarity NPC61332
0.7926 Intermediate Similarity NPC60516
0.7926 Intermediate Similarity NPC240130
0.7923 Intermediate Similarity NPC475421
0.7889 Intermediate Similarity NPC473693
0.7889 Intermediate Similarity NPC471568
0.7889 Intermediate Similarity NPC196091
0.7833 Intermediate Similarity NPC186617
0.7801 Intermediate Similarity NPC302715
0.78 Intermediate Similarity NPC469442
0.78 Intermediate Similarity NPC277306
0.7796 Intermediate Similarity NPC470112
0.7796 Intermediate Similarity NPC470903
0.7796 Intermediate Similarity NPC167763
0.776 Intermediate Similarity NPC471165
0.776 Intermediate Similarity NPC26108
0.7759 Intermediate Similarity NPC473341
0.7754 Intermediate Similarity NPC294951
0.7744 Intermediate Similarity NPC477551
0.7742 Intermediate Similarity NPC476321
0.7732 Intermediate Similarity NPC477550
0.7732 Intermediate Similarity NPC477552
0.7723 Intermediate Similarity NPC25539
0.7722 Intermediate Similarity NPC254700
0.7708 Intermediate Similarity NPC328763
0.7708 Intermediate Similarity NPC227953
0.7701 Intermediate Similarity NPC471526
0.768 Intermediate Similarity NPC473502
0.766 Intermediate Similarity NPC471048
0.766 Intermediate Similarity NPC471049
0.766 Intermediate Similarity NPC471050
0.764 Intermediate Similarity NPC319320
0.764 Intermediate Similarity NPC287757
0.7633 Intermediate Similarity NPC163392
0.7633 Intermediate Similarity NPC239762
0.7632 Intermediate Similarity NPC96275
0.7619 Intermediate Similarity NPC315542
0.7609 Intermediate Similarity NPC248670
0.7584 Intermediate Similarity NPC233926
0.7569 Intermediate Similarity NPC63931
0.7563 Intermediate Similarity NPC469443
0.7552 Intermediate Similarity NPC473305
0.7552 Intermediate Similarity NPC163961
0.7551 Intermediate Similarity NPC323662
0.7543 Intermediate Similarity NPC324081
0.7539 Intermediate Similarity NPC4910
0.7514 Intermediate Similarity NPC47672
0.7513 Intermediate Similarity NPC477526
0.7487 Intermediate Similarity NPC77435
0.7487 Intermediate Similarity NPC259071
0.7458 Intermediate Similarity NPC262166
0.7451 Intermediate Similarity NPC326333
0.7444 Intermediate Similarity NPC1390
0.7444 Intermediate Similarity NPC62104
0.7432 Intermediate Similarity NPC61004
0.7414 Intermediate Similarity NPC81026
0.7409 Intermediate Similarity NPC246591
0.7405 Intermediate Similarity NPC274198
0.7405 Intermediate Similarity NPC198254
0.7403 Intermediate Similarity NPC471527
0.7398 Intermediate Similarity NPC59827
0.7398 Intermediate Similarity NPC202866
0.7398 Intermediate Similarity NPC184933
0.7387 Intermediate Similarity NPC471337
0.7387 Intermediate Similarity NPC242728
0.738 Intermediate Similarity NPC158277
0.7379 Intermediate Similarity NPC326027
0.7371 Intermediate Similarity NPC174122
0.7371 Intermediate Similarity NPC64140
0.7368 Intermediate Similarity NPC477637
0.736 Intermediate Similarity NPC473371
0.7358 Intermediate Similarity NPC329731
0.7356 Intermediate Similarity NPC266741
0.7347 Intermediate Similarity NPC314083
0.7344 Intermediate Similarity NPC138083
0.7341 Intermediate Similarity NPC91953
0.734 Intermediate Similarity NPC220060
0.732 Intermediate Similarity NPC234069
0.7318 Intermediate Similarity NPC39431
0.7312 Intermediate Similarity NPC276506
0.731 Intermediate Similarity NPC80514
0.7308 Intermediate Similarity NPC469243
0.7304 Intermediate Similarity NPC469444
0.7297 Intermediate Similarity NPC302597
0.7287 Intermediate Similarity NPC164608
0.7286 Intermediate Similarity NPC477527
0.7283 Intermediate Similarity NPC22883
0.7283 Intermediate Similarity NPC5719
0.7283 Intermediate Similarity NPC210377
0.7283 Intermediate Similarity NPC217804
0.7283 Intermediate Similarity NPC197921
0.7278 Intermediate Similarity NPC473580
0.7278 Intermediate Similarity NPC244509
0.7273 Intermediate Similarity NPC89831
0.7263 Intermediate Similarity NPC56685
0.7253 Intermediate Similarity NPC244336
0.7249 Intermediate Similarity NPC196243
0.7241 Intermediate Similarity NPC469360
0.7231 Intermediate Similarity NPC147847
0.7222 Intermediate Similarity NPC475843
0.7216 Intermediate Similarity NPC121571
0.7216 Intermediate Similarity NPC8093
0.7213 Intermediate Similarity NPC475544
0.7204 Intermediate Similarity NPC63040
0.7202 Intermediate Similarity NPC477254
0.7198 Intermediate Similarity NPC156311
0.7198 Intermediate Similarity NPC469445
0.7189 Intermediate Similarity NPC223207
0.7186 Intermediate Similarity NPC149962
0.7184 Intermediate Similarity NPC40321
0.7181 Intermediate Similarity NPC328494
0.7181 Intermediate Similarity NPC477255
0.7179 Intermediate Similarity NPC174607
0.7172 Intermediate Similarity NPC471338
0.7172 Intermediate Similarity NPC474678
0.7167 Intermediate Similarity NPC5194
0.7167 Intermediate Similarity NPC261934
0.7159 Intermediate Similarity NPC308571
0.7151 Intermediate Similarity NPC15068
0.7151 Intermediate Similarity NPC473491
0.7151 Intermediate Similarity NPC475168
0.7151 Intermediate Similarity NPC471771
0.7151 Intermediate Similarity NPC7817
0.7151 Intermediate Similarity NPC290755
0.7151 Intermediate Similarity NPC304074
0.715 Intermediate Similarity NPC144314
0.7136 Intermediate Similarity NPC477632
0.7136 Intermediate Similarity NPC477638
0.7135 Intermediate Similarity NPC32064
0.7128 Intermediate Similarity NPC276120
0.7114 Intermediate Similarity NPC50548
0.7112 Intermediate Similarity NPC209463
0.7112 Intermediate Similarity NPC328649
0.7104 Intermediate Similarity NPC323336
0.7104 Intermediate Similarity NPC326349
0.7095 Intermediate Similarity NPC2501
0.7092 Intermediate Similarity NPC94862
0.7088 Intermediate Similarity NPC476268
0.7079 Intermediate Similarity NPC16188
0.7079 Intermediate Similarity NPC123859
0.7074 Intermediate Similarity NPC129486
0.7072 Intermediate Similarity NPC202198
0.7072 Intermediate Similarity NPC122590
0.7072 Intermediate Similarity NPC258222
0.7053 Intermediate Similarity NPC475532
0.7047 Intermediate Similarity NPC153554
0.7045 Intermediate Similarity NPC189724
0.7045 Intermediate Similarity NPC83289
0.7045 Intermediate Similarity NPC212850
0.7043 Intermediate Similarity NPC471052
0.7043 Intermediate Similarity NPC471051
0.7043 Intermediate Similarity NPC471053
0.7035 Intermediate Similarity NPC477631
0.7033 Intermediate Similarity NPC469711
0.7033 Intermediate Similarity NPC470902
0.702 Intermediate Similarity NPC477636
0.7017 Intermediate Similarity NPC233702
0.7017 Intermediate Similarity NPC76412
0.7016 Intermediate Similarity NPC165285
0.7016 Intermediate Similarity NPC17698
0.7011 Intermediate Similarity NPC56635
0.7 Intermediate Similarity NPC132771
0.7 Intermediate Similarity NPC245974
0.6989 Remote Similarity NPC476989
0.6989 Remote Similarity NPC241794
0.6984 Remote Similarity NPC280022
0.6983 Remote Similarity NPC135121
0.6983 Remote Similarity NPC247298
0.6971 Remote Similarity NPC471336

  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 NPC248822 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
0.7735 Intermediate Similarity NPD7485 Phase 3
0.7735 Intermediate Similarity NPD7484 Phase 3
0.7596 Intermediate Similarity NPD7608 Discontinued
0.7473 Intermediate Similarity NPD8031 Discontinued
0.736 Intermediate Similarity NPD7131 Phase 3
0.7344 Intermediate Similarity NPD6851 Approved
0.7344 Intermediate Similarity NPD6853 Approved
0.7337 Intermediate Similarity NPD8303 Discontinued
0.7296 Intermediate Similarity NPD5165 Clinical (unspecified phase)
0.7293 Intermediate Similarity NPD7118 Clinical (unspecified phase)
0.72 Intermediate Similarity NPD6681 Discovery
0.7164 Intermediate Similarity NPD7811 Phase 3
0.7164 Intermediate Similarity NPD7810 Phase 3
0.7135 Intermediate Similarity NPD6297 Approved
0.7135 Intermediate Similarity NPD5745 Approved
0.7092 Intermediate Similarity NPD6089 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD7978 Discontinued
0.7018 Intermediate Similarity NPD3136 Phase 2
0.7018 Intermediate Similarity NPD5746 Approved
0.6974 Remote Similarity NPD7132 Clinical (unspecified phase)
0.6973 Remote Similarity NPD5356 Approved
0.6973 Remote Similarity NPD5355 Approved
0.6966 Remote Similarity NPD2976 Clinical (unspecified phase)
0.6961 Remote Similarity NPD5348 Clinical (unspecified phase)
0.6923 Remote Similarity NPD5192 Clinical (unspecified phase)
0.6882 Remote Similarity NPD8019 Approved
0.6831 Remote Similarity NPD6390 Discontinued
0.6806 Remote Similarity NPD6107 Approved
0.6798 Remote Similarity NPD2240 Approved
0.6798 Remote Similarity NPD2239 Approved
0.6791 Remote Similarity NPD7495 Discontinued
0.6776 Remote Similarity NPD6419 Discontinued
0.6755 Remote Similarity NPD7972 Discontinued
0.6743 Remote Similarity NPD2245 Discovery
0.6739 Remote Similarity NPD4186 Clinical (unspecified phase)
0.6738 Remote Similarity NPD2541 Clinical (unspecified phase)
0.6722 Remote Similarity NPD7596 Clinical (unspecified phase)
0.6704 Remote Similarity NPD1725 Approved
0.6703 Remote Similarity NPD7523 Phase 3
0.6702 Remote Similarity NPD4227 Discontinued
0.6686 Remote Similarity NPD3056 Clinical (unspecified phase)
0.6685 Remote Similarity NPD2460 Phase 3
0.6685 Remote Similarity NPD6860 Clinical (unspecified phase)
0.6685 Remote Similarity NPD3536 Discontinued
0.6685 Remote Similarity NPD2458 Approved
0.6685 Remote Similarity NPD2459 Approved
0.6651 Remote Similarity NPD8162 Phase 2
0.6651 Remote Similarity NPD8163 Clinical (unspecified phase)
0.6649 Remote Similarity NPD7303 Discontinued
0.6649 Remote Similarity NPD2184 Approved
0.6649 Remote Similarity NPD2183 Approved
0.6649 Remote Similarity NPD7613 Discontinued
0.6648 Remote Similarity NPD1423 Approved
0.6632 Remote Similarity NPD2097 Approved
0.6629 Remote Similarity NPD3054 Approved
0.6629 Remote Similarity NPD3052 Approved
0.6615 Remote Similarity NPD8245 Clinical (unspecified phase)
0.6615 Remote Similarity NPD3451 Clinical (unspecified phase)
0.6598 Remote Similarity NPD4652 Approved
0.6595 Remote Similarity NPD3158 Phase 1
0.6595 Remote Similarity NPD3157 Approved
0.6579 Remote Similarity NPD6668 Clinical (unspecified phase)
0.6579 Remote Similarity NPD5772 Approved
0.6579 Remote Similarity NPD5773 Approved
0.6575 Remote Similarity NPD8076 Discontinued
0.6571 Remote Similarity NPD6863 Phase 2
0.6566 Remote Similarity NPD5485 Approved
0.6566 Remote Similarity NPD5557 Phase 1
0.6566 Remote Similarity NPD5484 Approved
0.6562 Remote Similarity NPD2098 Approved
0.6561 Remote Similarity NPD6677 Suspended
0.6559 Remote Similarity NPD7526 Approved
0.6559 Remote Similarity NPD52 Approved
0.6559 Remote Similarity NPD7527 Clinical (unspecified phase)
0.6554 Remote Similarity NPD5729 Clinical (unspecified phase)
0.6545 Remote Similarity NPD5967 Approved
0.6538 Remote Similarity NPD3655 Clinical (unspecified phase)
0.6536 Remote Similarity NPD8173 Phase 2
0.6536 Remote Similarity NPD8172 Phase 2
0.6534 Remote Similarity NPD9718 Approved
0.6532 Remote Similarity NPD196 Phase 1
0.6524 Remote Similarity NPD1670 Discontinued
0.6522 Remote Similarity NPD3692 Discontinued
0.6522 Remote Similarity NPD8323 Discontinued
0.6522 Remote Similarity NPD7667 Clinical (unspecified phase)
0.6519 Remote Similarity NPD7450 Phase 2
0.6517 Remote Similarity NPD7281 Phase 3
0.6517 Remote Similarity NPD7280 Phase 3
0.6515 Remote Similarity NPD6042 Phase 2
0.6515 Remote Similarity NPD42 Phase 2
0.6515 Remote Similarity NPD5313 Approved
0.6515 Remote Similarity NPD5312 Approved
0.6505 Remote Similarity NPD2874 Phase 2
0.6497 Remote Similarity NPD1330 Phase 2
0.6497 Remote Similarity NPD1329 Clinical (unspecified phase)
0.6495 Remote Similarity NPD2904 Discontinued
0.6489 Remote Similarity NPD3686 Approved
0.6489 Remote Similarity NPD3687 Approved
0.6486 Remote Similarity NPD6667 Approved
0.6486 Remote Similarity NPD6666 Approved
0.6485 Remote Similarity NPD5946 Clinical (unspecified phase)
0.6479 Remote Similarity NPD8161 Suspended
0.6474 Remote Similarity NPD3676 Clinical (unspecified phase)
0.6465 Remote Similarity NPD3909 Discontinued
0.6464 Remote Similarity NPD6867 Clinical (unspecified phase)
0.6464 Remote Similarity NPD6866 Clinical (unspecified phase)
0.6462 Remote Similarity NPD2889 Approved
0.6462 Remote Similarity NPD2017 Approved
0.6462 Remote Similarity NPD2890 Approved
0.6462 Remote Similarity NPD2888 Approved
0.6458 Remote Similarity NPD7080 Clinical (unspecified phase)
0.6448 Remote Similarity NPD7153 Discontinued
0.6444 Remote Similarity NPD6073 Approved
0.6441 Remote Similarity NPD5163 Phase 2
0.644 Remote Similarity NPD4018 Clinical (unspecified phase)
0.6437 Remote Similarity NPD3125 Approved
0.6429 Remote Similarity NPD3175 Clinical (unspecified phase)
0.6425 Remote Similarity NPD5296 Approved
0.6422 Remote Similarity NPD4434 Approved
0.642 Remote Similarity NPD4175 Approved
0.642 Remote Similarity NPD4177 Approved
0.6417 Remote Similarity NPD3985 Discontinued
0.6408 Remote Similarity NPD6504 Approved
0.6408 Remote Similarity NPD6505 Approved
0.6406 Remote Similarity NPD3465 Clinical (unspecified phase)
0.6404 Remote Similarity NPD3374 Clinical (unspecified phase)
0.6402 Remote Similarity NPD4124 Clinical (unspecified phase)
0.6398 Remote Similarity NPD5295 Discontinued
0.6398 Remote Similarity NPD6519 Phase 2
0.6393 Remote Similarity NPD3656 Approved
0.6392 Remote Similarity NPD4521 Clinical (unspecified phase)
0.639 Remote Similarity NPD4435 Approved
0.639 Remote Similarity NPD4157 Discontinued
0.6387 Remote Similarity NPD2513 Approved
0.6385 Remote Similarity NPD5152 Clinical (unspecified phase)
0.6384 Remote Similarity NPD2614 Approved
0.6383 Remote Similarity NPD6078 Clinical (unspecified phase)
0.6378 Remote Similarity NPD2516 Approved
0.6378 Remote Similarity NPD5481 Discontinued
0.6373 Remote Similarity NPD7318 Phase 3
0.6369 Remote Similarity NPD839 Approved
0.6369 Remote Similarity NPD840 Approved
0.6368 Remote Similarity NPD7959 Clinical (unspecified phase)
0.6364 Remote Similarity NPD6682 Clinical (unspecified phase)
0.6359 Remote Similarity NPD6862 Phase 2
0.6354 Remote Similarity NPD7945 Clinical (unspecified phase)
0.6354 Remote Similarity NPD3007 Approved
0.6354 Remote Similarity NPD5725 Approved
0.6354 Remote Similarity NPD2515 Approved
0.6351 Remote Similarity NPD7565 Approved
0.6348 Remote Similarity NPD3166 Approved
0.6348 Remote Similarity NPD3164 Approved
0.6348 Remote Similarity NPD3165 Approved
0.6348 Remote Similarity NPD3167 Approved
0.6345 Remote Similarity NPD2517 Approved
0.6345 Remote Similarity NPD4166 Phase 2
0.6341 Remote Similarity NPD3863 Clinical (unspecified phase)
0.6337 Remote Similarity NPD8014 Clinical (unspecified phase)
0.6329 Remote Similarity NPD5525 Clinical (unspecified phase)
0.6327 Remote Similarity NPD2041 Clinical (unspecified phase)
0.6327 Remote Similarity NPD2042 Clinical (unspecified phase)
0.6324 Remote Similarity NPD4162 Approved
0.6324 Remote Similarity NPD3060 Approved
0.6324 Remote Similarity NPD6556 Clinical (unspecified phase)
0.6319 Remote Similarity NPD1536 Approved
0.6316 Remote Similarity NPD4413 Clinical (unspecified phase)
0.6316 Remote Similarity NPD6670 Clinical (unspecified phase)
0.6313 Remote Similarity NPD5137 Approved
0.631 Remote Similarity NPD5756 Phase 2
0.6308 Remote Similarity NPD7975 Clinical (unspecified phase)
0.6307 Remote Similarity NPD1818 Approved
0.6307 Remote Similarity NPD1819 Approved
0.6307 Remote Similarity NPD1817 Approved
0.6307 Remote Similarity NPD1820 Approved
0.6305 Remote Similarity NPD3936 Clinical (unspecified phase)
0.6304 Remote Similarity NPD5865 Clinical (unspecified phase)
0.6302 Remote Similarity NPD6072 Discontinued
0.6302 Remote Similarity NPD7110 Phase 1
0.6302 Remote Similarity NPD7109 Clinical (unspecified phase)
0.6296 Remote Similarity NPD1975 Clinical (unspecified phase)
0.6291 Remote Similarity NPD6238 Discontinued
0.629 Remote Similarity NPD1662 Clinical (unspecified phase)
0.6283 Remote Similarity NPD2052 Approved
0.6283 Remote Similarity NPD8158 Clinical (unspecified phase)
0.6278 Remote Similarity NPD5747 Discontinued
0.6277 Remote Similarity NPD6088 Approved
0.6276 Remote Similarity NPD6315 Phase 2
0.6276 Remote Similarity NPD5709 Phase 3
0.6271 Remote Similarity NPD5339 Clinical (unspecified phase)
0.6269 Remote Similarity NPD3965 Phase 1
0.6269 Remote Similarity NPD7317 Phase 3
0.6267 Remote Similarity NPD6824 Clinical (unspecified phase)
0.6264 Remote Similarity NPD2653 Approved
0.6264 Remote Similarity NPD4579 Clinical (unspecified phase)
0.6263 Remote Similarity NPD7315 Approved
0.6263 Remote Similarity NPD5586 Clinical (unspecified phase)
0.6262 Remote Similarity NPD8103 Clinical (unspecified phase)
0.6262 Remote Similarity NPD4971 Clinical (unspecified phase)
0.6257 Remote Similarity NPD3180 Approved
0.6257 Remote Similarity NPD3179 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