Structure

Physi-Chem Properties

Molecular Weight:  245.14
Volume:  260.358
LogP:  3.045
LogD:  2.085
LogS:  -3.319
# Rotatable Bonds:  3
TPSA:  29.54
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  3

MedChem Properties

QED Drug-Likeness Score:  0.75
Synthetic Accessibility Score:  3.59
Fsp3:  0.533
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Rejected
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.718
MDCK Permeability:  4.554128827294335e-05
Pgp-inhibitor:  0.079
Pgp-substrate:  0.972
Human Intestinal Absorption (HIA):  0.006
20% Bioavailability (F20%):  0.029
30% Bioavailability (F30%):  0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.97
Plasma Protein Binding (PPB):  78.52798461914062%
Volume Distribution (VD):  7.048
Pgp-substrate:  20.083023071289062%

ADMET: Metabolism

CYP1A2-inhibitor:  0.129
CYP1A2-substrate:  0.132
CYP2C19-inhibitor:  0.067
CYP2C19-substrate:  0.843
CYP2C9-inhibitor:  0.031
CYP2C9-substrate:  0.33
CYP2D6-inhibitor:  0.964
CYP2D6-substrate:  0.867
CYP3A4-inhibitor:  0.13
CYP3A4-substrate:  0.557

ADMET: Excretion

Clearance (CL):  8.616
Half-life (T1/2):  0.384

ADMET: Toxicity

hERG Blockers:  0.311
Human Hepatotoxicity (H-HT):  0.965
Drug-inuced Liver Injury (DILI):  0.806
AMES Toxicity:  0.016
Rat Oral Acute Toxicity:  0.007
Maximum Recommended Daily Dose:  0.991
Skin Sensitization:  0.953
Carcinogencity:  0.465
Eye Corrosion:  0.017
Eye Irritation:  0.402
Respiratory Toxicity:  0.894

Download Data

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

  Natural Product: NPC26285

Natural Product ID:  NPC26285
Common Name*:   Benzoyl Tropine
IUPAC Name:   n.a.
Synonyms:   benzoyl tropine
Standard InCHIKey:  XQJMXPAEFMWDOZ-WDNDVIMCSA-N
Standard InCHI:  InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14+
SMILES:  CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1ccccc1
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL1947051
PubChem CID:   NA
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0002448] Benzenoids
      • [CHEMONTID:0002279] Benzene and substituted derivatives
        • [CHEMONTID:0000176] Benzoic acids and derivatives
          • [CHEMONTID:0001350] Benzoic acid esters

*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
NPO21425 Haemophilus parainfluenzae Species Pasteurellaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO24772 Crotalaria capensis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13000 Eurybia radula Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1289 Apiospora camptospora Species Apiosporaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19477 Asteriscus intermedius Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]

☑ 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
NPT430 Individual Protein Acetylcholine-binding protein Lymnaea stagnalis Ki = 1995.26 nM PMID[514266]
NPT1862 Individual Protein Soluble acetylcholine receptor Aplysia californica Ki = 3981.07 nM PMID[514266]
NPT410 Individual Protein Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens Ki = 15848.93 nM PMID[514266]
NPT409 Protein Complex Neuronal acetylcholine receptor; alpha4/beta2 Homo sapiens Ki > 31622.78 nM PMID[514266]

☑ 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 NPC26285 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
0.8906 High Similarity NPC281104
0.8413 Intermediate Similarity NPC65310
0.811 Intermediate Similarity NPC285394
0.8095 Intermediate Similarity NPC317474
0.8095 Intermediate Similarity NPC84281
0.8095 Intermediate Similarity NPC291027
0.8095 Intermediate Similarity NPC169485
0.8095 Intermediate Similarity NPC213126
0.7982 Intermediate Similarity NPC35448
0.7982 Intermediate Similarity NPC78701
0.7913 Intermediate Similarity NPC146351
0.7907 Intermediate Similarity NPC474847
0.7895 Intermediate Similarity NPC249912
0.7895 Intermediate Similarity NPC92754
0.7895 Intermediate Similarity NPC276775
0.7863 Intermediate Similarity NPC474365
0.7863 Intermediate Similarity NPC301943
0.7833 Intermediate Similarity NPC265407
0.7833 Intermediate Similarity NPC83628
0.7826 Intermediate Similarity NPC225060
0.7817 Intermediate Similarity NPC214239
0.7769 Intermediate Similarity NPC158854
0.7759 Intermediate Similarity NPC325497
0.7759 Intermediate Similarity NPC118343
0.7719 Intermediate Similarity NPC130398
0.7705 Intermediate Similarity NPC474157
0.7692 Intermediate Similarity NPC70624
0.7692 Intermediate Similarity NPC42211
0.7686 Intermediate Similarity NPC469636
0.7686 Intermediate Similarity NPC474364
0.7669 Intermediate Similarity NPC69496
0.7661 Intermediate Similarity NPC307651
0.7642 Intermediate Similarity NPC269340
0.7583 Intermediate Similarity NPC269457
0.7581 Intermediate Similarity NPC474176
0.7581 Intermediate Similarity NPC128368
0.7563 Intermediate Similarity NPC89886
0.7561 Intermediate Similarity NPC476003
0.7561 Intermediate Similarity NPC210089
0.754 Intermediate Similarity NPC149691
0.7533 Intermediate Similarity NPC26353
0.7521 Intermediate Similarity NPC30594
0.7521 Intermediate Similarity NPC37622
0.75 Intermediate Similarity NPC233910
0.75 Intermediate Similarity NPC35345
0.75 Intermediate Similarity NPC245836
0.7479 Intermediate Similarity NPC188895
0.7459 Intermediate Similarity NPC56493
0.7458 Intermediate Similarity NPC203925
0.744 Intermediate Similarity NPC272524
0.7438 Intermediate Similarity NPC209632
0.7398 Intermediate Similarity NPC17417
0.7398 Intermediate Similarity NPC10251
0.7388 Intermediate Similarity NPC305717
0.7381 Intermediate Similarity NPC474363
0.7381 Intermediate Similarity NPC308744
0.7377 Intermediate Similarity NPC119271
0.736 Intermediate Similarity NPC158282
0.736 Intermediate Similarity NPC474314
0.7357 Intermediate Similarity NPC319645
0.7355 Intermediate Similarity NPC114594
0.7339 Intermediate Similarity NPC196246
0.7339 Intermediate Similarity NPC93084
0.7339 Intermediate Similarity NPC24777
0.7339 Intermediate Similarity NPC174099
0.7339 Intermediate Similarity NPC214067
0.7339 Intermediate Similarity NPC251854
0.7333 Intermediate Similarity NPC45613
0.7333 Intermediate Similarity NPC133817
0.7333 Intermediate Similarity NPC476443
0.7323 Intermediate Similarity NPC474685
0.7323 Intermediate Similarity NPC210092
0.7302 Intermediate Similarity NPC161611
0.7295 Intermediate Similarity NPC167336
0.7281 Intermediate Similarity NPC173443
0.728 Intermediate Similarity NPC305912
0.728 Intermediate Similarity NPC167504
0.728 Intermediate Similarity NPC1082
0.7273 Intermediate Similarity NPC60679
0.7266 Intermediate Similarity NPC100353
0.7258 Intermediate Similarity NPC99846
0.7258 Intermediate Similarity NPC269023
0.7226 Intermediate Similarity NPC474858
0.7222 Intermediate Similarity NPC82899
0.7222 Intermediate Similarity NPC79496
0.7222 Intermediate Similarity NPC321852
0.7222 Intermediate Similarity NPC270699
0.7215 Intermediate Similarity NPC329992
0.7213 Intermediate Similarity NPC31786
0.72 Intermediate Similarity NPC292758
0.72 Intermediate Similarity NPC65855
0.7197 Intermediate Similarity NPC50872
0.7154 Intermediate Similarity NPC469574
0.7143 Intermediate Similarity NPC270654
0.7143 Intermediate Similarity NPC260818
0.7131 Intermediate Similarity NPC234305
0.713 Intermediate Similarity NPC220893
0.7124 Intermediate Similarity NPC476750
0.7123 Intermediate Similarity NPC469978
0.7121 Intermediate Similarity NPC473243
0.7109 Intermediate Similarity NPC153053
0.7109 Intermediate Similarity NPC477411
0.7105 Intermediate Similarity NPC89377
0.7083 Intermediate Similarity NPC322598
0.708 Intermediate Similarity NPC213969
0.708 Intermediate Similarity NPC122235
0.708 Intermediate Similarity NPC165726
0.7071 Intermediate Similarity NPC266425
0.7059 Intermediate Similarity NPC124776
0.7054 Intermediate Similarity NPC306740
0.7043 Intermediate Similarity NPC304760
0.7037 Intermediate Similarity NPC226794
0.7034 Intermediate Similarity NPC261181
0.7023 Intermediate Similarity NPC45104
0.7021 Intermediate Similarity NPC173295
0.7018 Intermediate Similarity NPC318107
0.7016 Intermediate Similarity NPC476198
0.7009 Intermediate Similarity NPC119631
0.7 Intermediate Similarity NPC226093
0.7 Intermediate Similarity NPC68967
0.7 Intermediate Similarity NPC313663
0.6994 Remote Similarity NPC473562
0.6993 Remote Similarity NPC216149
0.6993 Remote Similarity NPC208170
0.6985 Remote Similarity NPC246166
0.6984 Remote Similarity NPC85493
0.6977 Remote Similarity NPC237366
0.6967 Remote Similarity NPC316797
0.6963 Remote Similarity NPC475692
0.6963 Remote Similarity NPC474283
0.6963 Remote Similarity NPC223351
0.6957 Remote Similarity NPC103605
0.6957 Remote Similarity NPC81092
0.6949 Remote Similarity NPC77273
0.6934 Remote Similarity NPC476599
0.6933 Remote Similarity NPC469539
0.6933 Remote Similarity NPC470088
0.6933 Remote Similarity NPC469540
0.693 Remote Similarity NPC58616
0.6923 Remote Similarity NPC474095
0.6917 Remote Similarity NPC90522
0.6917 Remote Similarity NPC328459
0.6914 Remote Similarity NPC35680
0.6912 Remote Similarity NPC475691
0.6901 Remote Similarity NPC474855
0.6901 Remote Similarity NPC475318
0.6901 Remote Similarity NPC49577
0.6901 Remote Similarity NPC79465
0.6901 Remote Similarity NPC476102
0.6901 Remote Similarity NPC151706
0.6901 Remote Similarity NPC273907
0.6901 Remote Similarity NPC293377
0.6901 Remote Similarity NPC260045
0.6901 Remote Similarity NPC76785
0.6901 Remote Similarity NPC475598
0.6901 Remote Similarity NPC9687
0.6901 Remote Similarity NPC474787
0.6901 Remote Similarity NPC474811
0.6901 Remote Similarity NPC90194
0.6901 Remote Similarity NPC118099
0.6899 Remote Similarity NPC476749
0.6894 Remote Similarity NPC217423
0.6889 Remote Similarity NPC160493
0.6885 Remote Similarity NPC98911
0.6885 Remote Similarity NPC472318
0.6875 Remote Similarity NPC243355
0.6871 Remote Similarity NPC329816
0.6866 Remote Similarity NPC72977
0.6866 Remote Similarity NPC476183
0.6861 Remote Similarity NPC125053
0.686 Remote Similarity NPC253423
0.6857 Remote Similarity NPC147561
0.6846 Remote Similarity NPC196075
0.6842 Remote Similarity NPC94637
0.6842 Remote Similarity NPC27633
0.6842 Remote Similarity NPC94298
0.6838 Remote Similarity NPC472703
0.6829 Remote Similarity NPC473325
0.6829 Remote Similarity NPC214200
0.6829 Remote Similarity NPC228400
0.6825 Remote Similarity NPC474376
0.6825 Remote Similarity NPC472316
0.6825 Remote Similarity NPC475203
0.6825 Remote Similarity NPC472315
0.6818 Remote Similarity NPC190298
0.6815 Remote Similarity NPC476281
0.6815 Remote Similarity NPC476184
0.6812 Remote Similarity NPC275576
0.6809 Remote Similarity NPC470278
0.6803 Remote Similarity NPC229242
0.68 Remote Similarity NPC85977
0.68 Remote Similarity NPC223873
0.6795 Remote Similarity NPC329640
0.6794 Remote Similarity NPC81808
0.6788 Remote Similarity NPC472704
0.6788 Remote Similarity NPC228739
0.6783 Remote Similarity NPC294134
0.6783 Remote Similarity NPC473359
0.678 Remote Similarity NPC62765
0.678 Remote Similarity NPC240108

  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 NPC26285 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
0.8906 High Similarity NPD2569 Approved
0.8906 High Similarity NPD2567 Approved
0.8828 High Similarity NPD1654 Clinical (unspecified phase)
0.8629 High Similarity NPD2198 Approved
0.8629 High Similarity NPD2199 Approved
0.8413 Intermediate Similarity NPD2160 Approved
0.8413 Intermediate Similarity NPD2627 Approved
0.8413 Intermediate Similarity NPD2628 Approved
0.8413 Intermediate Similarity NPD2625 Approved
0.8413 Intermediate Similarity NPD2159 Approved
0.8413 Intermediate Similarity NPD2626 Approved
0.8189 Intermediate Similarity NPD5667 Approved
0.811 Intermediate Similarity NPD5158 Clinical (unspecified phase)
0.811 Intermediate Similarity NPD5157 Phase 1
0.811 Intermediate Similarity NPD5159 Phase 2
0.8095 Intermediate Similarity NPD2611 Approved
0.8095 Intermediate Similarity NPD3132 Approved
0.8095 Intermediate Similarity NPD2608 Approved
0.8095 Intermediate Similarity NPD2610 Approved
0.8095 Intermediate Similarity NPD2609 Approved
0.8095 Intermediate Similarity NPD4215 Approved
0.8095 Intermediate Similarity NPD4217 Approved
0.8095 Intermediate Similarity NPD3131 Approved
0.8095 Intermediate Similarity NPD4218 Approved
0.8095 Intermediate Similarity NPD2612 Approved
0.8095 Intermediate Similarity NPD4216 Approved
0.8083 Intermediate Similarity NPD4572 Approved
0.8083 Intermediate Similarity NPD4573 Approved
0.8083 Intermediate Similarity NPD4571 Approved
0.803 Intermediate Similarity NPD7713 Phase 3
0.8015 Intermediate Similarity NPD6039 Approved
0.8015 Intermediate Similarity NPD7702 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD2201 Approved
0.7852 Intermediate Similarity NPD3528 Clinical (unspecified phase)
0.7851 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.7836 Intermediate Similarity NPD6311 Approved
0.7836 Intermediate Similarity NPD6310 Approved
0.7836 Intermediate Similarity NPD3373 Approved
0.7836 Intermediate Similarity NPD6309 Approved
0.7815 Intermediate Similarity NPD812 Approved
0.7815 Intermediate Similarity NPD811 Approved
0.7815 Intermediate Similarity NPD810 Approved
0.7769 Intermediate Similarity NPD1752 Approved
0.7769 Intermediate Similarity NPD1756 Approved
0.7759 Intermediate Similarity NPD1238 Approved
0.7704 Intermediate Similarity NPD3140 Approved
0.7704 Intermediate Similarity NPD3142 Approved
0.7669 Intermediate Similarity NPD2613 Approved
0.7667 Intermediate Similarity NPD3524 Approved
0.7667 Intermediate Similarity NPD3526 Approved
0.7626 Intermediate Similarity NPD7611 Approved
0.7623 Intermediate Similarity NPD5239 Approved
0.7623 Intermediate Similarity NPD5236 Approved
0.7623 Intermediate Similarity NPD5240 Approved
0.7623 Intermediate Similarity NPD5237 Approved
0.7623 Intermediate Similarity NPD5235 Approved
0.7619 Intermediate Similarity NPD4574 Approved
0.7619 Intermediate Similarity NPD4576 Approved
0.7609 Intermediate Similarity NPD3170 Approved
0.7594 Intermediate Similarity NPD5204 Approved
0.7581 Intermediate Similarity NPD2607 Approved
0.7556 Intermediate Similarity NPD4621 Approved
0.7556 Intermediate Similarity NPD4619 Approved
0.7538 Intermediate Similarity NPD518 Clinical (unspecified phase)
0.7537 Intermediate Similarity NPD5202 Clinical (unspecified phase)
0.7534 Intermediate Similarity NPD6591 Clinical (unspecified phase)
0.752 Intermediate Similarity NPD1370 Approved
0.752 Intermediate Similarity NPD1371 Approved
0.752 Intermediate Similarity NPD1373 Approved
0.752 Intermediate Similarity NPD1374 Approved
0.75 Intermediate Similarity NPD3615 Approved
0.75 Intermediate Similarity NPD3616 Approved
0.75 Intermediate Similarity NPD2566 Approved
0.75 Intermediate Similarity NPD3090 Approved
0.75 Intermediate Similarity NPD3089 Approved
0.75 Intermediate Similarity NPD2573 Approved
0.75 Intermediate Similarity NPD2570 Approved
0.75 Intermediate Similarity NPD4745 Approved
0.75 Intermediate Similarity NPD3087 Approved
0.75 Intermediate Similarity NPD2572 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD3614 Approved
0.75 Intermediate Similarity NPD4746 Phase 3
0.75 Intermediate Similarity NPD2571 Approved
0.75 Intermediate Similarity NPD2574 Discontinued
0.75 Intermediate Similarity NPD3088 Approved
0.7465 Intermediate Similarity NPD2575 Approved
0.7463 Intermediate Similarity NPD3664 Approved
0.7463 Intermediate Similarity NPD3663 Approved
0.7463 Intermediate Similarity NPD3662 Phase 3
0.7463 Intermediate Similarity NPD3661 Approved
0.7422 Intermediate Similarity NPD2115 Approved
0.7422 Intermediate Similarity NPD2116 Approved
0.7422 Intermediate Similarity NPD2117 Pre-registration
0.7407 Intermediate Similarity NPD5201 Approved
0.7407 Intermediate Similarity NPD5203 Approved
0.7407 Intermediate Similarity NPD4620 Approved
0.7407 Intermediate Similarity NPD4617 Approved
0.7398 Intermediate Similarity NPD2182 Approved
0.7391 Intermediate Similarity NPD4686 Approved
0.7391 Intermediate Similarity NPD4685 Phase 3
0.7391 Intermediate Similarity NPD4684 Phase 3
0.7364 Intermediate Similarity NPD2994 Approved
0.7357 Intermediate Similarity NPD1110 Approved
0.7357 Intermediate Similarity NPD1109 Approved
0.7339 Intermediate Similarity NPD551 Approved
0.7339 Intermediate Similarity NPD550 Approved
0.7308 Intermediate Similarity NPD3030 Approved
0.7308 Intermediate Similarity NPD3032 Approved
0.7308 Intermediate Similarity NPD3031 Approved
0.7286 Intermediate Similarity NPD2670 Approved
0.7279 Intermediate Similarity NPD1670 Discontinued
0.7273 Intermediate Similarity NPD5338 Clinical (unspecified phase)
0.7236 Intermediate Similarity NPD5706 Approved
0.7236 Intermediate Similarity NPD5705 Approved
0.7236 Intermediate Similarity NPD5704 Approved
0.7213 Intermediate Similarity NPD164 Approved
0.72 Intermediate Similarity NPD3646 Clinical (unspecified phase)
0.7197 Intermediate Similarity NPD2946 Phase 2
0.7194 Intermediate Similarity NPD5120 Approved
0.7194 Intermediate Similarity NPD5119 Approved
0.7194 Intermediate Similarity NPD5121 Approved
0.7154 Intermediate Similarity NPD2197 Approved
0.7154 Intermediate Similarity NPD2192 Approved
0.7143 Intermediate Similarity NPD6287 Discontinued
0.7143 Intermediate Similarity NPD1100 Approved
0.7143 Intermediate Similarity NPD1099 Approved
0.7132 Intermediate Similarity NPD4980 Approved
0.7121 Intermediate Similarity NPD4593 Approved
0.7121 Intermediate Similarity NPD5306 Approved
0.7121 Intermediate Similarity NPD5305 Approved
0.7121 Intermediate Similarity NPD4594 Approved
0.7092 Intermediate Similarity NPD6817 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD5889 Approved
0.7086 Intermediate Similarity NPD6386 Approved
0.7086 Intermediate Similarity NPD6385 Approved
0.7086 Intermediate Similarity NPD5890 Approved
0.7075 Intermediate Similarity NPD1801 Approved
0.7075 Intermediate Similarity NPD1802 Approved
0.7068 Intermediate Similarity NPD4136 Approved
0.7068 Intermediate Similarity NPD4106 Approved
0.7068 Intermediate Similarity NPD4135 Approved
0.7063 Intermediate Similarity NPD4233 Approved
0.7063 Intermediate Similarity NPD4234 Approved
0.7059 Intermediate Similarity NPD553 Approved
0.7059 Intermediate Similarity NPD9567 Approved
0.7059 Intermediate Similarity NPD552 Approved
0.7054 Intermediate Similarity NPD4766 Approved
0.7049 Intermediate Similarity NPD2648 Phase 3
0.7049 Intermediate Similarity NPD2171 Approved
0.7049 Intermediate Similarity NPD4188 Approved
0.7049 Intermediate Similarity NPD2193 Phase 2
0.7049 Intermediate Similarity NPD4189 Approved
0.7049 Intermediate Similarity NPD2196 Discontinued
0.7042 Intermediate Similarity NPD743 Approved
0.7042 Intermediate Similarity NPD5688 Approved
0.7042 Intermediate Similarity NPD5689 Approved
0.7034 Intermediate Similarity NPD1202 Approved
0.7018 Intermediate Similarity NPD9257 Approved
0.7018 Intermediate Similarity NPD9259 Approved
0.7015 Intermediate Similarity NPD7436 Approved
0.7015 Intermediate Similarity NPD4806 Approved
0.7015 Intermediate Similarity NPD4807 Approved
0.7015 Intermediate Similarity NPD7437 Approved
0.7 Intermediate Similarity NPD7714 Approved
0.7 Intermediate Similarity NPD520 Approved
0.7 Intermediate Similarity NPD7715 Approved
0.6992 Remote Similarity NPD1104 Approved
0.6992 Remote Similarity NPD1362 Clinical (unspecified phase)
0.6986 Remote Similarity NPD7488 Clinical (unspecified phase)
0.6978 Remote Similarity NPD5454 Clinical (unspecified phase)
0.6967 Remote Similarity NPD2558 Approved
0.6967 Remote Similarity NPD2553 Approved
0.6967 Remote Similarity NPD2552 Approved
0.6967 Remote Similarity NPD2549 Approved
0.6967 Remote Similarity NPD2555 Approved
0.6967 Remote Similarity NPD2550 Approved
0.6953 Remote Similarity NPD9508 Approved
0.6947 Remote Similarity NPD5291 Approved
0.6947 Remote Similarity NPD5292 Approved
0.6928 Remote Similarity NPD6844 Discontinued
0.6923 Remote Similarity NPD1711 Phase 2
0.6917 Remote Similarity NPD4105 Approved
0.6917 Remote Similarity NPD4102 Approved
0.6913 Remote Similarity NPD8389 Clinical (unspecified phase)
0.6913 Remote Similarity NPD7528 Approved
0.6911 Remote Similarity NPD855 Approved
0.6911 Remote Similarity NPD854 Approved
0.6908 Remote Similarity NPD6585 Discontinued
0.6901 Remote Similarity NPD4618 Approved
0.6901 Remote Similarity NPD4622 Approved
0.6892 Remote Similarity NPD160 Clinical (unspecified phase)
0.6884 Remote Similarity NPD7247 Discontinued
0.688 Remote Similarity NPD1677 Discontinued
0.6867 Remote Similarity NPD7613 Discontinued
0.6866 Remote Similarity NPD5723 Approved
0.6863 Remote Similarity NPD4424 Discontinued
0.6846 Remote Similarity NPD2652 Approved
0.6846 Remote Similarity NPD2650 Approved
0.6842 Remote Similarity NPD2512 Phase 3
0.6842 Remote Similarity NPD9545 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