NPASS Compound

Structure

Physi-Chem Properties

Molecular Weight:	204.1
Volume:	203.998
LogP:	-0.247
LogD:	-0.794
LogS:	-0.977
# Rotatable Bonds:	5
TPSA:	64.78
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	5

MedChem Properties

QED Drug-Likeness Score:	0.712
Synthetic Accessibility Score:	3.651
Fsp3:	0.2
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
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:	-4.896
MDCK Permeability:	3.6193489449942717e-06
Pgp-inhibitor:	0.0
Pgp-substrate:	0.973
Human Intestinal Absorption (HIA):	0.359
20% Bioavailability (F20%):	0.748
30% Bioavailability (F30%):	0.891

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.612
Plasma Protein Binding (PPB):	18.98181915283203%
Volume Distribution (VD):	1.102
Pgp-substrate:	77.15738677978516%

ADMET: Metabolism

CYP1A2-inhibitor:	0.185
CYP1A2-substrate:	0.131
CYP2C19-inhibitor:	0.536
CYP2C19-substrate:	0.067
CYP2C9-inhibitor:	0.147
CYP2C9-substrate:	0.734
CYP2D6-inhibitor:	0.829
CYP2D6-substrate:	0.016
CYP3A4-inhibitor:	0.655
CYP3A4-substrate:	0.189

ADMET: Excretion

Clearance (CL):	4.569
Half-life (T1/2):	0.954

ADMET: Toxicity

hERG Blockers:	0.215
Human Hepatotoxicity (H-HT):	0.253
Drug-inuced Liver Injury (DILI):	0.835
AMES Toxicity:	0.012
Rat Oral Acute Toxicity:	0.31
Maximum Recommended Daily Dose:	0.881
Skin Sensitization:	0.95
Carcinogencity:	0.003
Eye Corrosion:	0.006
Eye Irritation:	0.485
Respiratory Toxicity:	0.183

Download Data

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

Natural Product: NPC197068

Natural Product ID:	NPC197068
*Common Name:**	Solsodomine A
IUPAC Name:	N-[2-(1H-imidazol-5-yl)ethyl]-N-(1H-pyrrol-3-yl)formamide
Synonyms:
Standard InCHIKey:	JOPMOPXPIOPSDS-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H12N4O/c15-8-14(10-1-3-11-6-10)4-2-9-5-12-7-13-9/h1,3,5-8,11H,2,4H2,(H,12,13)
SMILES:	c1c[nH]cc1N(CCc1cnc[nH]1)C=O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL504959
PubChem CID:	9990485
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000002] Organoheterocyclic compounds [CHEMONTID:0000090] Pyrroles [CHEMONTID:0002257] Substituted pyrroles

*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
NPO32636	solanum sodomaeum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9644084]

☑ 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

Activity Type	# Activity
MIC	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT86	Organism	Mycobacterium intracellulare	Mycobacterium intracellulare	MIC	=	10.0	ug.mL-1	PMID[551039]

☑ 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 NPC197068 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	10138
0.1-0.2	24507
0.2-0.3	3351
0.3-0.4	2052
0.4-0.5	1853
0.5-0.6	689
0.6-0.7	97
0.7-0.8	9
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.7174	Intermediate Similarity	NPC327613
0.7164	Intermediate Similarity	NPC155498
0.7143	Intermediate Similarity	NPC111132
0.7021	Intermediate Similarity	NPC68938
0.6928	Remote Similarity	NPC253687
0.6743	Remote Similarity	NPC314281
0.6743	Remote Similarity	NPC40530
0.6741	Remote Similarity	NPC326248
0.6741	Remote Similarity	NPC187191
0.6687	Remote Similarity	NPC282531
0.6629	Remote Similarity	NPC473380
0.6629	Remote Similarity	NPC240088
0.6624	Remote Similarity	NPC216159
0.6601	Remote Similarity	NPC57279
0.6591	Remote Similarity	NPC265710
0.6584	Remote Similarity	NPC42483
0.6579	Remote Similarity	NPC243319
0.6554	Remote Similarity	NPC16659
0.6541	Remote Similarity	NPC196580
0.6527	Remote Similarity	NPC120070
0.6522	Remote Similarity	NPC327477
0.651	Remote Similarity	NPC116555
0.6506	Remote Similarity	NPC60537
0.6503	Remote Similarity	NPC210123
0.6494	Remote Similarity	NPC54214
0.6493	Remote Similarity	NPC9639
0.649	Remote Similarity	NPC180462
0.6471	Remote Similarity	NPC470204
0.6433	Remote Similarity	NPC470203
0.6429	Remote Similarity	NPC282247
0.642	Remote Similarity	NPC317054
0.6414	Remote Similarity	NPC267811
0.6412	Remote Similarity	NPC300238
0.6389	Remote Similarity	NPC270834
0.6374	Remote Similarity	NPC476527
0.6357	Remote Similarity	NPC476099
0.6331	Remote Similarity	NPC273327
0.6327	Remote Similarity	NPC54981
0.6289	Remote Similarity	NPC62151
0.6279	Remote Similarity	NPC122141
0.6258	Remote Similarity	NPC246193
0.625	Remote Similarity	NPC15566
0.6241	Remote Similarity	NPC18335
0.6232	Remote Similarity	NPC69843
0.6229	Remote Similarity	NPC125659
0.6229	Remote Similarity	NPC168702
0.6228	Remote Similarity	NPC114209
0.6226	Remote Similarity	NPC314646
0.6218	Remote Similarity	NPC25465
0.6211	Remote Similarity	NPC286696
0.6211	Remote Similarity	NPC185903
0.6207	Remote Similarity	NPC317105
0.6173	Remote Similarity	NPC71238
0.617	Remote Similarity	NPC474180
0.617	Remote Similarity	NPC188821
0.6138	Remote Similarity	NPC312187
0.6138	Remote Similarity	NPC4837
0.6136	Remote Similarity	NPC49217
0.6125	Remote Similarity	NPC18223
0.6125	Remote Similarity	NPC237812
0.6115	Remote Similarity	NPC235501
0.6073	Remote Similarity	NPC475286
0.6073	Remote Similarity	NPC174281
0.6071	Remote Similarity	NPC143872
0.6048	Remote Similarity	NPC470323
0.6042	Remote Similarity	NPC474389
0.6036	Remote Similarity	NPC469811
0.6029	Remote Similarity	NPC156003
0.6023	Remote Similarity	NPC206148
0.6021	Remote Similarity	NPC476526
0.6021	Remote Similarity	NPC329765
0.6021	Remote Similarity	NPC48117
0.6019	Remote Similarity	NPC935
0.6019	Remote Similarity	NPC267078
0.601	Remote Similarity	NPC19696
0.601	Remote Similarity	NPC136957
0.6	Remote Similarity	NPC321911
0.5991	Remote Similarity	NPC474357
0.5989	Remote Similarity	NPC477119
0.5988	Remote Similarity	NPC200214
0.5978	Remote Similarity	NPC307191
0.5976	Remote Similarity	NPC63545
0.5966	Remote Similarity	NPC225018
0.5949	Remote Similarity	NPC469308
0.5941	Remote Similarity	NPC179787
0.5941	Remote Similarity	NPC201380
0.5939	Remote Similarity	NPC104049
0.5939	Remote Similarity	NPC8590
0.5936	Remote Similarity	NPC63571
0.5926	Remote Similarity	NPC14223
0.5906	Remote Similarity	NPC207633
0.5904	Remote Similarity	NPC110126
0.5904	Remote Similarity	NPC310633
0.5896	Remote Similarity	NPC325903
0.5882	Remote Similarity	NPC99939
0.5882	Remote Similarity	NPC308931
0.5882	Remote Similarity	NPC288838
0.5879	Remote Similarity	NPC105127
0.5871	Remote Similarity	NPC117928
0.5862	Remote Similarity	NPC477815
0.5859	Remote Similarity	NPC473376
0.5854	Remote Similarity	NPC23215
0.5854	Remote Similarity	NPC210947
0.5851	Remote Similarity	NPC111566
0.5849	Remote Similarity	NPC104011
0.5843	Remote Similarity	NPC162268
0.5824	Remote Similarity	NPC204141
0.5824	Remote Similarity	NPC314557
0.5818	Remote Similarity	NPC96102
0.5809	Remote Similarity	NPC326364
0.5808	Remote Similarity	NPC73767
0.5804	Remote Similarity	NPC87981
0.5804	Remote Similarity	NPC174114
0.5802	Remote Similarity	NPC327941
0.5802	Remote Similarity	NPC126634
0.5799	Remote Similarity	NPC190296
0.5798	Remote Similarity	NPC477118
0.5795	Remote Similarity	NPC236711
0.5793	Remote Similarity	NPC476562
0.5789	Remote Similarity	NPC189314
0.5783	Remote Similarity	NPC84911
0.5783	Remote Similarity	NPC125746
0.578	Remote Similarity	NPC53947
0.5777	Remote Similarity	NPC238945
0.5774	Remote Similarity	NPC174020
0.5771	Remote Similarity	NPC239737
0.5771	Remote Similarity	NPC476525
0.5769	Remote Similarity	NPC28096
0.5769	Remote Similarity	NPC227489
0.5769	Remote Similarity	NPC476421
0.5767	Remote Similarity	NPC477120
0.5767	Remote Similarity	NPC82295
0.5764	Remote Similarity	NPC320968
0.5763	Remote Similarity	NPC135141
0.5763	Remote Similarity	NPC92796
0.5761	Remote Similarity	NPC315715
0.5761	Remote Similarity	NPC280852
0.5754	Remote Similarity	NPC478184
0.5752	Remote Similarity	NPC84268
0.5747	Remote Similarity	NPC472260
0.5745	Remote Similarity	NPC108011
0.5735	Remote Similarity	NPC471603
0.5731	Remote Similarity	NPC159856
0.5731	Remote Similarity	NPC314372
0.5723	Remote Similarity	NPC261195
0.5723	Remote Similarity	NPC29886
0.5714	Remote Similarity	NPC252603
0.5707	Remote Similarity	NPC54744
0.5707	Remote Similarity	NPC472289
0.5707	Remote Similarity	NPC213629
0.5693	Remote Similarity	NPC476524
0.5687	Remote Similarity	NPC130570
0.5683	Remote Similarity	NPC226835
0.5682	Remote Similarity	NPC476297
0.5682	Remote Similarity	NPC476219
0.568	Remote Similarity	NPC469784
0.568	Remote Similarity	NPC469783
0.568	Remote Similarity	NPC469768
0.568	Remote Similarity	NPC469767
0.568	Remote Similarity	NPC279081
0.568	Remote Similarity	NPC469779
0.568	Remote Similarity	NPC50511
0.568	Remote Similarity	NPC469761
0.568	Remote Similarity	NPC469780
0.567	Remote Similarity	NPC19342
0.5665	Remote Similarity	NPC471957
0.5663	Remote Similarity	NPC129756
0.5663	Remote Similarity	NPC296437
0.5663	Remote Similarity	NPC291517
0.5658	Remote Similarity	NPC148385
0.5656	Remote Similarity	NPC171393
0.5656	Remote Similarity	NPC295452
0.5655	Remote Similarity	NPC476561
0.5654	Remote Similarity	NPC17059
0.5647	Remote Similarity	NPC469766
0.564	Remote Similarity	NPC470440
0.5635	Remote Similarity	NPC33382
0.5635	Remote Similarity	NPC280864
0.5635	Remote Similarity	NPC17751
0.5629	Remote Similarity	NPC470266
0.5629	Remote Similarity	NPC209525
0.5629	Remote Similarity	NPC317821
0.5629	Remote Similarity	NPC161659
0.5628	Remote Similarity	NPC222174
0.5628	Remote Similarity	NPC9635
0.5619	Remote Similarity	NPC201900
0.5618	Remote Similarity	NPC216643
0.5618	Remote Similarity	NPC212742
0.5615	Remote Similarity	NPC11126
0.5608	Remote Similarity	NPC102755
0.5607	Remote Similarity	NPC107160
0.5607	Remote Similarity	NPC150853
0.56	Remote Similarity	NPC105818
0.56	Remote Similarity	NPC24678

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 NPC197068 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	600
0.1-0.2	2139
0.2-0.3	2155
0.3-0.4	1649
0.4-0.5	1632
0.5-0.6	834
0.6-0.7	133
0.7-0.8	8
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7515	Intermediate Similarity	NPD2457	Phase 2
0.7515	Intermediate Similarity	NPD2456	Phase 2
0.7362	Intermediate Similarity	NPD2136	Approved
0.7362	Intermediate Similarity	NPD2134	Approved
0.7362	Intermediate Similarity	NPD2135	Approved
0.7346	Intermediate Similarity	NPD1122	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD1016	Phase 2
0.7239	Intermediate Similarity	NPD1015	Phase 2
0.7152	Intermediate Similarity	NPD1333	Phase 3
0.7143	Intermediate Similarity	NPD8861	Approved
0.7143	Intermediate Similarity	NPD8862	Approved
0.7143	Intermediate Similarity	NPD8859	Approved
0.7108	Intermediate Similarity	NPD2478	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD3913	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD1567	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD2930	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD174	Discontinued
0.6897	Remote Similarity	NPD1895	Discontinued
0.68	Remote Similarity	NPD4649	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD2793	Discontinued
0.6742	Remote Similarity	NPD3378	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD207	Discontinued
0.6648	Remote Similarity	NPD645	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD5962	Phase 2
0.6646	Remote Similarity	NPD2618	Phase 1
0.6632	Remote Similarity	NPD1506	Discontinued
0.6611	Remote Similarity	NPD2009	Clinical (unspecified phase)
0.661	Remote Similarity	NPD3593	Approved
0.66	Remote Similarity	NPD300	Approved
0.6597	Remote Similarity	NPD2443	Approved
0.6597	Remote Similarity	NPD2442	Approved
0.6597	Remote Similarity	NPD9132	Discontinued
0.6595	Remote Similarity	NPD2880	Discontinued
0.6593	Remote Similarity	NPD3419	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD3341	Clinical (unspecified phase)
0.659	Remote Similarity	NPD3347	Clinical (unspecified phase)
0.6584	Remote Similarity	NPD9724	Phase 1
0.6579	Remote Similarity	NPD9081	Clinical (unspecified phase)
0.6561	Remote Similarity	NPD2364	Suspended
0.6556	Remote Similarity	NPD5757	Discontinued
0.655	Remote Similarity	NPD1313	Approved
0.6545	Remote Similarity	NPD1731	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD7445	Phase 1
0.6541	Remote Similarity	NPD2316	Clinical (unspecified phase)
0.6506	Remote Similarity	NPD2180	Approved
0.6505	Remote Similarity	NPD1174	Phase 2
0.6492	Remote Similarity	NPD2008	Discontinued
0.6474	Remote Similarity	NPD2333	Discontinued
0.6467	Remote Similarity	NPD5974	Approved
0.6467	Remote Similarity	NPD5973	Phase 2
0.6464	Remote Similarity	NPD2963	Phase 1
0.646	Remote Similarity	NPD9627	Approved
0.6443	Remote Similarity	NPD306	Approved
0.6437	Remote Similarity	NPD2875	Clinical (unspecified phase)
0.6433	Remote Similarity	NPD418	Approved
0.6432	Remote Similarity	NPD3485	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD2604	Approved
0.6425	Remote Similarity	NPD1708	Approved
0.6425	Remote Similarity	NPD1707	Approved
0.6416	Remote Similarity	NPD1215	Discontinued
0.6414	Remote Similarity	NPD8258	Clinical (unspecified phase)
0.6414	Remote Similarity	NPD8257	Approved
0.6414	Remote Similarity	NPD8256	Approved
0.6407	Remote Similarity	NPD2128	Phase 1
0.6393	Remote Similarity	NPD1250	Clinical (unspecified phase)
0.6392	Remote Similarity	NPD2408	Discontinued
0.6389	Remote Similarity	NPD1332	Clinical (unspecified phase)
0.6374	Remote Similarity	NPD5768	Phase 2
0.6369	Remote Similarity	NPD809	Discontinued
0.6369	Remote Similarity	NPD5508	Phase 1
0.6368	Remote Similarity	NPD4459	Clinical (unspecified phase)
0.6368	Remote Similarity	NPD4458	Phase 2
0.6364	Remote Similarity	NPD7023	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD1037	Clinical (unspecified phase)
0.6353	Remote Similarity	NPD1869	Phase 2
0.6353	Remote Similarity	NPD5300	Clinical (unspecified phase)
0.6344	Remote Similarity	NPD2445	Approved
0.6344	Remote Similarity	NPD2446	Approved
0.6333	Remote Similarity	NPD412	Approved
0.6329	Remote Similarity	NPD9628	Approved
0.6322	Remote Similarity	NPD2392	Clinical (unspecified phase)
0.631	Remote Similarity	NPD2660	Approved
0.631	Remote Similarity	NPD2662	Approved
0.6308	Remote Similarity	NPD1600	Suspended
0.63	Remote Similarity	NPD6470	Phase 3
0.63	Remote Similarity	NPD3521	Phase 2
0.6299	Remote Similarity	NPD1807	Clinical (unspecified phase)
0.6296	Remote Similarity	NPD1982	Phase 1
0.6296	Remote Similarity	NPD3706	Clinical (unspecified phase)
0.6294	Remote Similarity	NPD2411	Approved
0.6294	Remote Similarity	NPD2927	Phase 3
0.6294	Remote Similarity	NPD8458	Clinical (unspecified phase)
0.6289	Remote Similarity	NPD799	Phase 1
0.6286	Remote Similarity	NPD9582	Phase 3
0.6283	Remote Similarity	NPD3831	Approved
0.6279	Remote Similarity	NPD3130	Discontinued
0.6279	Remote Similarity	NPD2593	Clinical (unspecified phase)
0.6272	Remote Similarity	NPD1017	Clinical (unspecified phase)
0.6271	Remote Similarity	NPD966	Clinical (unspecified phase)
0.627	Remote Similarity	NPD5685	Approved
0.627	Remote Similarity	NPD5686	Approved
0.6266	Remote Similarity	NPD803	Phase 1
0.6263	Remote Similarity	NPD8488	Clinical (unspecified phase)
0.6257	Remote Similarity	NPD460	Discontinued
0.6257	Remote Similarity	NPD2931	Phase 1
0.625	Remote Similarity	NPD1027	Approved
0.625	Remote Similarity	NPD1030	Approved
0.625	Remote Similarity	NPD9598	Discontinued
0.625	Remote Similarity	NPD1029	Clinical (unspecified phase)
0.6241	Remote Similarity	NPD8836	Approved
0.6237	Remote Similarity	NPD4023	Clinical (unspecified phase)
0.6232	Remote Similarity	NPD9194	Approved
0.6232	Remote Similarity	NPD9193	Approved
0.623	Remote Similarity	NPD2868	Clinical (unspecified phase)
0.6211	Remote Similarity	NPD7459	Phase 2
0.6205	Remote Similarity	NPD8410	Clinical (unspecified phase)
0.6203	Remote Similarity	NPD2839	Phase 2
0.6201	Remote Similarity	NPD2864	Phase 1
0.6196	Remote Similarity	NPD706	Phase 1
0.6196	Remote Similarity	NPD2872	Phase 2
0.619	Remote Similarity	NPD6278	Clinical (unspecified phase)
0.6188	Remote Similarity	NPD1873	Clinical (unspecified phase)
0.6176	Remote Similarity	NPD695	Discontinued
0.6176	Remote Similarity	NPD491	Approved
0.6176	Remote Similarity	NPD1303	Phase 1
0.6173	Remote Similarity	NPD2026	Approved
0.6171	Remote Similarity	NPD509	Phase 3
0.6169	Remote Similarity	NPD5465	Phase 2
0.6167	Remote Similarity	NPD1272	Clinical (unspecified phase)
0.6166	Remote Similarity	NPD6269	Clinical (unspecified phase)
0.6166	Remote Similarity	NPD6268	Phase 1
0.6162	Remote Similarity	NPD4863	Approved
0.6158	Remote Similarity	NPD3830	Phase 1
0.6158	Remote Similarity	NPD5884	Clinical (unspecified phase)
0.6158	Remote Similarity	NPD5446	Phase 2
0.6158	Remote Similarity	NPD5462	Discontinued
0.615	Remote Similarity	NPD4395	Phase 1
0.6144	Remote Similarity	NPD1388	Phase 1
0.6144	Remote Similarity	NPD1389	Clinical (unspecified phase)
0.6144	Remote Similarity	NPD1390	Phase 1
0.6136	Remote Similarity	NPD439	Approved
0.6136	Remote Similarity	NPD438	Approved
0.6135	Remote Similarity	NPD1451	Approved
0.6133	Remote Similarity	NPD1327	Discontinued
0.6129	Remote Similarity	NPD870	Clinical (unspecified phase)
0.6125	Remote Similarity	NPD9133	Approved
0.6122	Remote Similarity	NPD796	Phase 2
0.612	Remote Similarity	NPD4441	Phase 2
0.6117	Remote Similarity	NPD4615	Phase 2
0.6117	Remote Similarity	NPD2127	Suspended
0.6117	Remote Similarity	NPD3430	Approved
0.6117	Remote Similarity	NPD3431	Approved
0.6108	Remote Similarity	NPD4902	Discontinued
0.6108	Remote Similarity	NPD2591	Phase 2
0.6105	Remote Similarity	NPD1290	Phase 2
0.6105	Remote Similarity	NPD3362	Clinical (unspecified phase)
0.6105	Remote Similarity	NPD2960	Clinical (unspecified phase)
0.6105	Remote Similarity	NPD939	Clinical (unspecified phase)
0.6096	Remote Similarity	NPD1043	Phase 3
0.6095	Remote Similarity	NPD426	Approved
0.6095	Remote Similarity	NPD428	Approved
0.6095	Remote Similarity	NPD536	Clinical (unspecified phase)
0.6095	Remote Similarity	NPD162	Approved
0.6095	Remote Similarity	NPD427	Approved
0.6085	Remote Similarity	NPD6265	Discontinued
0.6078	Remote Similarity	NPD245	Suspended
0.6076	Remote Similarity	NPD1031	Discontinued
0.6075	Remote Similarity	NPD3002	Clinical (unspecified phase)
0.6068	Remote Similarity	NPD6850	Phase 2
0.6068	Remote Similarity	NPD6849	Phase 2
0.6064	Remote Similarity	NPD2892	Phase 1
0.6062	Remote Similarity	NPD6816	Phase 3
0.6061	Remote Similarity	NPD2222	Discontinued
0.6059	Remote Similarity	NPD703	Discontinued
0.6056	Remote Similarity	NPD2829	Clinical (unspecified phase)
0.6053	Remote Similarity	NPD420	Discontinued
0.6048	Remote Similarity	NPD8317	Phase 2
0.6048	Remote Similarity	NPD8316	Phase 2
0.6042	Remote Similarity	NPD1249	Clinical (unspecified phase)
0.6034	Remote Similarity	NPD3105	Discontinued
0.6025	Remote Similarity	NPD2602	Clinical (unspecified phase)
0.6022	Remote Similarity	NPD6721	Phase 1
0.6011	Remote Similarity	NPD2818	Discontinued
0.601	Remote Similarity	NPD6264	Discontinued
0.6	Remote Similarity	NPD5342	Clinical (unspecified phase)
0.6	Remote Similarity	NPD2362	Approved
0.5989	Remote Similarity	NPD2731	Phase 2
0.5989	Remote Similarity	NPD5013	Approved
0.598	Remote Similarity	NPD2819	Clinical (unspecified phase)
0.598	Remote Similarity	NPD6545	Clinical (unspecified phase)
0.5978	Remote Similarity	NPD4024	Phase 3
0.5978	Remote Similarity	NPD5806	Clinical (unspecified phase)
0.5977	Remote Similarity	NPD8504	Discovery
0.5974	Remote Similarity	NPD1734	Clinical (unspecified phase)
0.597	Remote Similarity	NPD4352	Phase 1
0.5967	Remote Similarity	NPD3108	Clinical (unspecified phase)
0.5967	Remote Similarity	NPD2928	Phase 2
0.5965	Remote Similarity	NPD971	Clinical (unspecified phase)
0.5962	Remote Similarity	NPD6465	Phase 2
0.5959	Remote Similarity	NPD3287	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