Structure

Physi-Chem Properties

Molecular Weight:  411.21
Volume:  384.374
LogP:  -2.063
LogD:  -1.85
LogS:  -0.518
# Rotatable Bonds:  8
TPSA:  183.54
# H-Bond Aceptor:  11
# H-Bond Donor:  8
# Rings:  2
# Heavy Atoms:  11

MedChem Properties

QED Drug-Likeness Score:  0.193
Synthetic Accessibility Score:  4.604
Fsp3:  1.0
Lipinski Rule-of-5:  Rejected
Pfizer Rule:  Accepted
GSK Rule:  Rejected
BMS Rule:  1
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.709
MDCK Permeability:  0.0001677299296716228
Pgp-inhibitor:  0.001
Pgp-substrate:  0.797
Human Intestinal Absorption (HIA):  0.99
20% Bioavailability (F20%):  0.45
30% Bioavailability (F30%):  0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.239
Plasma Protein Binding (PPB):  21.021522521972656%
Volume Distribution (VD):  0.278
Pgp-substrate:  60.07722091674805%

ADMET: Metabolism

CYP1A2-inhibitor:  0.034
CYP1A2-substrate:  0.035
CYP2C19-inhibitor:  0.012
CYP2C19-substrate:  0.145
CYP2C9-inhibitor:  0.0
CYP2C9-substrate:  0.048
CYP2D6-inhibitor:  0.004
CYP2D6-substrate:  0.135
CYP3A4-inhibitor:  0.002
CYP3A4-substrate:  0.01

ADMET: Excretion

Clearance (CL):  1.132
Half-life (T1/2):  0.855

ADMET: Toxicity

hERG Blockers:  0.204
Human Hepatotoxicity (H-HT):  0.367
Drug-inuced Liver Injury (DILI):  0.088
AMES Toxicity:  0.097
Rat Oral Acute Toxicity:  0.002
Maximum Recommended Daily Dose:  0.001
Skin Sensitization:  0.448
Carcinogencity:  0.022
Eye Corrosion:  0.003
Eye Irritation:  0.029
Respiratory Toxicity:  0.07

Download Data

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

  Natural Product: NPC471420

Natural Product ID:  NPC471420
Common Name*:   N-Butyl-7-O-Beta-D-Glucopyranosyl-Alpha-Homonojirimycin
IUPAC Name:   (2R,3R,4S,5S,6R)-1-butyl-2-(hydroxymethyl)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol
Synonyms:  
Standard InCHIKey:  LMSOOPJUZDCJRQ-YBVXMOICSA-N
Standard InCHI:  InChI=1S/C17H33NO10/c1-2-3-4-18-8(5-19)11(21)14(24)12(22)9(18)7-27-17-16(26)15(25)13(23)10(6-20)28-17/h8-17,19-26H,2-7H2,1H3/t8-,9-,10-,11-,12+,13-,14+,15+,16-,17-/m1/s1
SMILES:  CCCCN1C(C(C(C(C1COC2C(C(C(C(O2)CO)O)O)O)O)O)O)CO
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL2442256
PubChem CID:   72204018
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0004603] Organic oxygen compounds
      • [CHEMONTID:0000323] Organooxygen compounds
        • [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates
          • [CHEMONTID:0002105] Glycosyl compounds
            • [CHEMONTID:0002207] O-glycosyl compounds

*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
NPO25280 Suregada glomerulata Species Euphorbiaceae Eukaryota Roots n.a. n.a. PMID[18205316]
NPO25280 Suregada glomerulata Species Euphorbiaceae Eukaryota leaves n.a. n.a. PMID[23993676]
NPO25280 Suregada glomerulata Species Euphorbiaceae 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
NPT2 Others Unspecified IC50 = 22950.0 nM PMID[533859]

☑ 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 NPC471420 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
0.973 High Similarity NPC150557
0.8861 High Similarity NPC271772
0.8861 High Similarity NPC36927
0.8608 High Similarity NPC70574
0.8481 Intermediate Similarity NPC98750
0.8333 Intermediate Similarity NPC306838
0.8025 Intermediate Similarity NPC316807
0.7857 Intermediate Similarity NPC165119
0.7838 Intermediate Similarity NPC471419
0.7838 Intermediate Similarity NPC163134
0.7727 Intermediate Similarity NPC470284
0.7711 Intermediate Similarity NPC83248
0.7711 Intermediate Similarity NPC318258
0.7711 Intermediate Similarity NPC100204
0.7614 Intermediate Similarity NPC470282
0.7474 Intermediate Similarity NPC315036
0.7471 Intermediate Similarity NPC476523
0.7375 Intermediate Similarity NPC476696
0.7375 Intermediate Similarity NPC476694
0.7375 Intermediate Similarity NPC476695
0.7312 Intermediate Similarity NPC470283
0.7297 Intermediate Similarity NPC471421
0.7297 Intermediate Similarity NPC233364
0.7297 Intermediate Similarity NPC170172
0.7292 Intermediate Similarity NPC56298
0.7292 Intermediate Similarity NPC471628
0.725 Intermediate Similarity NPC327753
0.725 Intermediate Similarity NPC223174
0.725 Intermediate Similarity NPC327486
0.7215 Intermediate Similarity NPC171850
0.7162 Intermediate Similarity NPC472025
0.7125 Intermediate Similarity NPC268922
0.7105 Intermediate Similarity NPC477762
0.7105 Intermediate Similarity NPC477755
0.7105 Intermediate Similarity NPC477750
0.7105 Intermediate Similarity NPC477763
0.7105 Intermediate Similarity NPC477757
0.7105 Intermediate Similarity NPC477753
0.7097 Intermediate Similarity NPC270005
0.7097 Intermediate Similarity NPC208537
0.7079 Intermediate Similarity NPC192025
0.7079 Intermediate Similarity NPC125253
0.7079 Intermediate Similarity NPC253975
0.7033 Intermediate Similarity NPC477060
0.7033 Intermediate Similarity NPC314007
0.7033 Intermediate Similarity NPC314408
0.7033 Intermediate Similarity NPC43850
0.7033 Intermediate Similarity NPC123746
0.7 Intermediate Similarity NPC126664
0.7 Intermediate Similarity NPC471418
0.7 Intermediate Similarity NPC83839
0.7 Intermediate Similarity NPC34291
0.697 Remote Similarity NPC227622
0.6962 Remote Similarity NPC303798
0.6962 Remote Similarity NPC286851
0.6923 Remote Similarity NPC313552
0.6915 Remote Similarity NPC61894
0.6915 Remote Similarity NPC475603
0.6882 Remote Similarity NPC176381
0.6882 Remote Similarity NPC195969
0.6875 Remote Similarity NPC322801
0.6875 Remote Similarity NPC291650
0.6875 Remote Similarity NPC129100
0.6869 Remote Similarity NPC188453
0.6869 Remote Similarity NPC42320
0.686 Remote Similarity NPC314772
0.686 Remote Similarity NPC314968
0.6857 Remote Similarity NPC314306
0.6848 Remote Similarity NPC214376
0.6835 Remote Similarity NPC471892
0.6835 Remote Similarity NPC75435
0.6835 Remote Similarity NPC223386
0.6835 Remote Similarity NPC198341
0.6835 Remote Similarity NPC142290
0.6835 Remote Similarity NPC471780
0.68 Remote Similarity NPC148424
0.6757 Remote Similarity NPC303727
0.675 Remote Similarity NPC190418
0.675 Remote Similarity NPC471761
0.675 Remote Similarity NPC471760
0.6742 Remote Similarity NPC315969
0.6701 Remote Similarity NPC330590
0.6699 Remote Similarity NPC137453
0.6667 Remote Similarity NPC477751
0.6667 Remote Similarity NPC477752
0.6667 Remote Similarity NPC477756
0.6667 Remote Similarity NPC477764
0.6667 Remote Similarity NPC315334
0.6667 Remote Similarity NPC263058
0.6625 Remote Similarity NPC233034
0.6623 Remote Similarity NPC34877
0.6623 Remote Similarity NPC317023
0.6623 Remote Similarity NPC290179
0.6622 Remote Similarity NPC145112
0.6622 Remote Similarity NPC242073
0.6622 Remote Similarity NPC246558
0.6622 Remote Similarity NPC165198
0.6622 Remote Similarity NPC67660
0.6622 Remote Similarity NPC269166
0.6622 Remote Similarity NPC107914
0.6622 Remote Similarity NPC157514
0.6622 Remote Similarity NPC58629
0.6622 Remote Similarity NPC89145
0.6585 Remote Similarity NPC477758
0.6585 Remote Similarity NPC477759
0.6585 Remote Similarity NPC477760
0.6585 Remote Similarity NPC477761
0.6585 Remote Similarity NPC477754
0.6582 Remote Similarity NPC69669
0.6582 Remote Similarity NPC218150
0.6582 Remote Similarity NPC150680
0.6582 Remote Similarity NPC2432
0.6582 Remote Similarity NPC306462
0.6582 Remote Similarity NPC22774
0.6538 Remote Similarity NPC59589
0.6514 Remote Similarity NPC313813
0.6506 Remote Similarity NPC67099
0.6506 Remote Similarity NPC97736
0.6506 Remote Similarity NPC50228
0.6471 Remote Similarity NPC474468
0.6465 Remote Similarity NPC189629
0.6458 Remote Similarity NPC74672
0.6458 Remote Similarity NPC242503
0.6458 Remote Similarity NPC43074
0.6458 Remote Similarity NPC139782
0.6458 Remote Similarity NPC209047
0.6456 Remote Similarity NPC472026
0.6436 Remote Similarity NPC271207
0.6436 Remote Similarity NPC206711
0.6436 Remote Similarity NPC225978
0.6436 Remote Similarity NPC255175
0.6429 Remote Similarity NPC285003
0.6429 Remote Similarity NPC163538
0.6429 Remote Similarity NPC115800
0.6429 Remote Similarity NPC241265
0.6429 Remote Similarity NPC211428
0.6408 Remote Similarity NPC221148
0.6392 Remote Similarity NPC309898
0.6392 Remote Similarity NPC473581
0.6392 Remote Similarity NPC328646
0.6392 Remote Similarity NPC473950
0.6392 Remote Similarity NPC186840
0.6392 Remote Similarity NPC473604
0.6392 Remote Similarity NPC475125
0.6392 Remote Similarity NPC111567
0.6392 Remote Similarity NPC15851
0.6392 Remote Similarity NPC263545
0.6355 Remote Similarity NPC121479
0.6355 Remote Similarity NPC57436
0.6353 Remote Similarity NPC28959
0.6353 Remote Similarity NPC52268
0.6353 Remote Similarity NPC299603
0.6353 Remote Similarity NPC53760
0.6353 Remote Similarity NPC137554
0.6353 Remote Similarity NPC285014
0.6353 Remote Similarity NPC255535
0.6351 Remote Similarity NPC326533
0.6351 Remote Similarity NPC233726
0.6351 Remote Similarity NPC23134
0.6351 Remote Similarity NPC124963
0.6341 Remote Similarity NPC76881
0.6341 Remote Similarity NPC315980
0.6341 Remote Similarity NPC12040
0.6329 Remote Similarity NPC143326
0.6311 Remote Similarity NPC477198
0.631 Remote Similarity NPC473419
0.631 Remote Similarity NPC475127
0.631 Remote Similarity NPC475715
0.63 Remote Similarity NPC313821
0.6286 Remote Similarity NPC475918
0.6263 Remote Similarity NPC282088
0.6263 Remote Similarity NPC3568
0.6263 Remote Similarity NPC54961
0.6263 Remote Similarity NPC17290
0.6263 Remote Similarity NPC157353
0.6263 Remote Similarity NPC256570
0.6263 Remote Similarity NPC156782
0.6263 Remote Similarity NPC158445
0.6263 Remote Similarity NPC192066
0.625 Remote Similarity NPC292345
0.6235 Remote Similarity NPC473710
0.6235 Remote Similarity NPC475694
0.6226 Remote Similarity NPC317534
0.6224 Remote Similarity NPC282705
0.6224 Remote Similarity NPC182632
0.622 Remote Similarity NPC6848
0.6207 Remote Similarity NPC163812
0.6207 Remote Similarity NPC206823
0.6207 Remote Similarity NPC39266
0.6207 Remote Similarity NPC225748
0.6207 Remote Similarity NPC9763
0.6207 Remote Similarity NPC169085
0.6203 Remote Similarity NPC76726
0.6203 Remote Similarity NPC193593
0.6203 Remote Similarity NPC143809
0.6203 Remote Similarity NPC290106
0.6196 Remote Similarity NPC81006
0.619 Remote Similarity NPC306763
0.619 Remote Similarity NPC254617
0.619 Remote Similarity NPC74555

  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 NPC471420 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
0.7568 Intermediate Similarity NPD393 Approved
0.75 Intermediate Similarity NPD6704 Discontinued
0.7442 Intermediate Similarity NPD883 Phase 2
0.7442 Intermediate Similarity NPD882 Phase 2
0.7432 Intermediate Similarity NPD9455 Approved
0.7349 Intermediate Similarity NPD372 Clinical (unspecified phase)
0.7292 Intermediate Similarity NPD4836 Approved
0.7292 Intermediate Similarity NPD4837 Approved
0.7292 Intermediate Similarity NPD4835 Approved
0.7292 Intermediate Similarity NPD4838 Approved
0.725 Intermediate Similarity NPD9445 Approved
0.72 Intermediate Similarity NPD8140 Approved
0.7172 Intermediate Similarity NPD2700 Approved
0.7111 Intermediate Similarity NPD3200 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD4282 Approved
0.7071 Intermediate Similarity NPD8045 Clinical (unspecified phase)
0.7071 Intermediate Similarity NPD8275 Approved
0.7071 Intermediate Similarity NPD8276 Approved
0.7051 Intermediate Similarity NPD1457 Discontinued
0.7033 Intermediate Similarity NPD3201 Approved
0.7033 Intermediate Similarity NPD3207 Approved
0.7033 Intermediate Similarity NPD3208 Approved
0.7033 Intermediate Similarity NPD3202 Approved
0.7033 Intermediate Similarity NPD3209 Approved
0.7033 Intermediate Similarity NPD3203 Approved
0.703 Intermediate Similarity NPD8307 Discontinued
0.7 Intermediate Similarity NPD9443 Clinical (unspecified phase)
0.697 Remote Similarity NPD8138 Approved
0.697 Remote Similarity NPD8083 Approved
0.697 Remote Similarity NPD8086 Approved
0.697 Remote Similarity NPD8139 Approved
0.697 Remote Similarity NPD8082 Approved
0.697 Remote Similarity NPD8084 Approved
0.697 Remote Similarity NPD8085 Approved
0.6931 Remote Similarity NPD8393 Approved
0.6882 Remote Similarity NPD5798 Approved
0.6882 Remote Similarity NPD5796 Clinical (unspecified phase)
0.6882 Remote Similarity NPD5797 Approved
0.6882 Remote Similarity NPD5795 Approved
0.6882 Remote Similarity NPD5794 Approved
0.6875 Remote Similarity NPD9032 Approved
0.6875 Remote Similarity NPD9033 Approved
0.6875 Remote Similarity NPD9031 Approved
0.6875 Remote Similarity NPD9030 Approved
0.686 Remote Similarity NPD9435 Approved
0.686 Remote Similarity NPD9434 Approved
0.6857 Remote Similarity NPD6430 Approved
0.6857 Remote Similarity NPD6429 Approved
0.6848 Remote Similarity NPD2698 Approved
0.6832 Remote Similarity NPD8081 Approved
0.6827 Remote Similarity NPD8087 Discontinued
0.6804 Remote Similarity NPD6428 Approved
0.6765 Remote Similarity NPD5376 Approved
0.6727 Remote Similarity NPD8347 Approved
0.6727 Remote Similarity NPD8346 Approved
0.6727 Remote Similarity NPD8345 Approved
0.6701 Remote Similarity NPD5381 Approved
0.6701 Remote Similarity NPD5377 Approved
0.6701 Remote Similarity NPD5378 Approved
0.6667 Remote Similarity NPD1447 Phase 3
0.6667 Remote Similarity NPD1446 Phase 3
0.6625 Remote Similarity NPD9440 Discontinued
0.6622 Remote Similarity NPD892 Phase 3
0.6622 Remote Similarity NPD891 Phase 3
0.6622 Remote Similarity NPD893 Approved
0.6622 Remote Similarity NPD890 Clinical (unspecified phase)
0.6622 Remote Similarity NPD888 Phase 3
0.6588 Remote Similarity NPD9034 Approved
0.6588 Remote Similarity NPD67 Phase 2
0.6582 Remote Similarity NPD9029 Phase 3
0.6582 Remote Similarity NPD9027 Phase 3
0.6582 Remote Similarity NPD9028 Phase 2
0.6582 Remote Similarity NPD9026 Phase 2
0.6574 Remote Similarity NPD3204 Clinical (unspecified phase)
0.6571 Remote Similarity NPD8306 Approved
0.6571 Remote Similarity NPD8305 Approved
0.6526 Remote Similarity NPD3716 Discontinued
0.6522 Remote Similarity NPD361 Discontinued
0.65 Remote Similarity NPD2255 Approved
0.6489 Remote Similarity NPD4759 Clinical (unspecified phase)
0.6486 Remote Similarity NPD2269 Approved
0.6471 Remote Similarity NPD7141 Clinical (unspecified phase)
0.6471 Remote Similarity NPD7139 Approved
0.6471 Remote Similarity NPD7140 Approved
0.6458 Remote Similarity NPD8522 Clinical (unspecified phase)
0.6456 Remote Similarity NPD6123 Approved
0.6449 Remote Similarity NPD2690 Discontinued
0.6415 Remote Similarity NPD6941 Approved
0.6408 Remote Similarity NPD1450 Approved
0.6408 Remote Similarity NPD1449 Approved
0.6355 Remote Similarity NPD4833 Approved
0.6355 Remote Similarity NPD35 Approved
0.6351 Remote Similarity NPD905 Approved
0.6351 Remote Similarity NPD904 Phase 3
0.6311 Remote Similarity NPD8300 Approved
0.6311 Remote Similarity NPD8301 Approved
0.6306 Remote Similarity NPD8137 Clinical (unspecified phase)
0.63 Remote Similarity NPD3191 Approved
0.63 Remote Similarity NPD3190 Approved
0.63 Remote Similarity NPD3189 Approved
0.625 Remote Similarity NPD618 Clinical (unspecified phase)
0.62 Remote Similarity NPD7844 Discontinued
0.619 Remote Similarity NPD9444 Discontinued
0.6184 Remote Similarity NPD887 Approved
0.6184 Remote Similarity NPD895 Approved
0.6184 Remote Similarity NPD889 Approved
0.6184 Remote Similarity NPD894 Approved
0.6154 Remote Similarity NPD2267 Suspended
0.6104 Remote Similarity NPD7346 Approved
0.6087 Remote Similarity NPD8274 Clinical (unspecified phase)
0.6078 Remote Similarity NPD881 Approved
0.6071 Remote Similarity NPD4831 Approved
0.6071 Remote Similarity NPD4832 Approved
0.6071 Remote Similarity NPD4830 Approved
0.6036 Remote Similarity NPD3731 Phase 3
0.6019 Remote Similarity NPD8174 Phase 2
0.5932 Remote Similarity NPD8342 Approved
0.5932 Remote Similarity NPD8340 Approved
0.5932 Remote Similarity NPD8341 Approved
0.5932 Remote Similarity NPD8299 Approved
0.5926 Remote Similarity NPD9240 Approved
0.5926 Remote Similarity NPD9239 Approved
0.5897 Remote Similarity NPD6436 Phase 3
0.5897 Remote Similarity NPD8080 Discontinued
0.5882 Remote Similarity NPD8451 Approved
0.5875 Remote Similarity NPD9657 Discontinued
0.5833 Remote Similarity NPD8448 Approved
0.5826 Remote Similarity NPD7641 Discontinued
0.582 Remote Similarity NPD8390 Approved
0.582 Remote Similarity NPD8392 Approved
0.582 Remote Similarity NPD8391 Approved
0.5794 Remote Similarity NPD1407 Approved
0.5763 Remote Similarity NPD4827 Approved
0.5763 Remote Similarity NPD4826 Approved
0.5763 Remote Similarity NPD4828 Approved
0.5714 Remote Similarity NPD11 Approved
0.5714 Remote Similarity NPD376 Approved
0.5701 Remote Similarity NPD3183 Approved
0.5701 Remote Similarity NPD3185 Approved
0.5701 Remote Similarity NPD3184 Approved
0.5701 Remote Similarity NPD3182 Approved
0.5679 Remote Similarity NPD369 Approved
0.5676 Remote Similarity NPD8998 Phase 2
0.5676 Remote Similarity NPD9000 Phase 3
0.5676 Remote Similarity NPD8993 Phase 1
0.5676 Remote Similarity NPD8999 Phase 3
0.5676 Remote Similarity NPD8997 Approved
0.5667 Remote Similarity NPD9653 Clinical (unspecified phase)
0.5667 Remote Similarity NPD3181 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