NPASS Compound

Structure

Physi-Chem Properties

Molecular Weight:	146.07
Volume:	138.128
LogP:	-3.488
LogD:	-1.169
LogS:	-1.023
# Rotatable Bonds:	4
TPSA:	106.41
# H-Bond Aceptor:	5
# H-Bond Donor:	5
# Rings:	0
# Heavy Atoms:	5

MedChem Properties

QED Drug-Likeness Score:	0.456
Synthetic Accessibility Score:	2.427
Fsp3:	0.6
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
GSK Rule:	Accepted
BMS Rule:	0
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.06
MDCK Permeability:	0.004118145909160376
Pgp-inhibitor:	0.002
Pgp-substrate:	0.641
Human Intestinal Absorption (HIA):	0.007
20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.659
Plasma Protein Binding (PPB):	7.618119716644287%
Volume Distribution (VD):	0.401
Pgp-substrate:	90.0395736694336%

ADMET: Metabolism

CYP1A2-inhibitor:	0.006
CYP1A2-substrate:	0.029
CYP2C19-inhibitor:	0.035
CYP2C19-substrate:	0.044
CYP2C9-inhibitor:	0.024
CYP2C9-substrate:	0.144
CYP2D6-inhibitor:	0.031
CYP2D6-substrate:	0.143
CYP3A4-inhibitor:	0.009
CYP3A4-substrate:	0.021

ADMET: Excretion

Clearance (CL):	7.472
Half-life (T1/2):	0.369

ADMET: Toxicity

hERG Blockers:	0.019
Human Hepatotoxicity (H-HT):	0.044
Drug-inuced Liver Injury (DILI):	0.01
AMES Toxicity:	0.033
Rat Oral Acute Toxicity:	0.013
Maximum Recommended Daily Dose:	0.006
Skin Sensitization:	0.186
Carcinogencity:	0.032
Eye Corrosion:	0.004
Eye Irritation:	0.056
Respiratory Toxicity:	0.072

Download Data

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

Natural Product: NPC190184

Natural Product ID:	NPC190184
*Common Name:**	(2R)-5-Amino-2-Azaniumyl-5-Oxopentanoate
IUPAC Name:	(2R)-5-amino-2-azaniumyl-5-oxopentanoate
Synonyms:
Standard InCHIKey:	ZDXPYRJPNDTMRX-GSVOUGTGSA-N
Standard InCHI:	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1
SMILES:	C(CC(=N)O)[C@H](C(=O)O)N
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL1232207
PubChem CID:	6992096 145815
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000264] Organic acids and derivatives [CHEMONTID:0000265] Carboxylic acids and derivatives [CHEMONTID:0000013] Amino acids, peptides, and analogues [CHEMONTID:0000347] Amino acids and derivatives [CHEMONTID:0000060] Alpha amino acids and derivatives [CHEMONTID:0002404] Alpha amino acids [CHEMONTID:0004145] D-alpha-amino acids

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
AC50	4
IC50	1
Others	3
Potency	14

Activity Type	# Activity
Individual Protein	11
Others	11

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	35481.3	nM	PMID[529372]
NPT210	Individual Protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	31622.8	nM	PMID[529373]
NPT211	Individual Protein	Hypoxia-inducible factor 1 alpha	Homo sapiens	Potency	=	10000.0	nM	PMID[529373]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	12589.3	nM	PMID[529373]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	AC50	=	12589.25	nM	PMID[529373]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	29855.4	nM	PMID[529374]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	>	10000.0	nM	PMID[529376]
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	n.a.	600.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	""	AC50	n.a.	631.0	nM	PMID[529375]
NPT2	Others	Unspecified	""	Ac50	n.a.	3.162	uM	PMID[529375]
NPT2	Others	Unspecified	""	Ac50	n.a.	0.631	uM	PMID[529375]
NPT2	Others	Unspecified	""	Ac50	n.a.	1.259	uM	PMID[529375]
NPT2	Others	Unspecified	""	AC50	n.a.	3162.3	nM	PMID[529375]
NPT2	Others	Unspecified	""	AC50	n.a.	1258.9	nM	PMID[529375]
NPT2	Others	Unspecified	""	Potency	n.a.	33491.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	""	Potency	n.a.	11882.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	""	Potency	n.a.	8412	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	""	Potency	n.a.	2131.4	nM	PubChem BioAssay data set

☑ 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 NPC190184 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	540
0.1-0.2	28635
0.2-0.3	11265
0.3-0.4	1512
0.4-0.5	412
0.5-0.6	176
0.6-0.7	91
0.7-0.8	49
0.8-0.85	9
0.85-0.9	2
0.9-0.95	4
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC197087
0.9412	High Similarity	NPC38463
0.9412	High Similarity	NPC325985
0.8889	High Similarity	NPC321536
0.8846	High Similarity	NPC322573
0.8727	High Similarity	NPC143722
0.8431	Intermediate Similarity	NPC137958
0.8431	Intermediate Similarity	NPC273330
0.8276	Intermediate Similarity	NPC289691
0.8163	Intermediate Similarity	NPC327698
0.8163	Intermediate Similarity	NPC118459
0.8136	Intermediate Similarity	NPC174304
0.8136	Intermediate Similarity	NPC325597
0.8039	Intermediate Similarity	NPC93081
0.8039	Intermediate Similarity	NPC140872
0.8039	Intermediate Similarity	NPC153370
0.7925	Intermediate Similarity	NPC19576
0.7925	Intermediate Similarity	NPC29950
0.7895	Intermediate Similarity	NPC254541
0.7895	Intermediate Similarity	NPC317143
0.7895	Intermediate Similarity	NPC327748
0.7895	Intermediate Similarity	NPC321468
0.7895	Intermediate Similarity	NPC316826
0.7895	Intermediate Similarity	NPC320598
0.7885	Intermediate Similarity	NPC316231
0.7885	Intermediate Similarity	NPC112890
0.7885	Intermediate Similarity	NPC324825
0.7869	Intermediate Similarity	NPC118524
0.7818	Intermediate Similarity	NPC2801
0.78	Intermediate Similarity	NPC329263
0.7778	Intermediate Similarity	NPC263065
0.7778	Intermediate Similarity	NPC189178
0.7759	Intermediate Similarity	NPC329564
0.7759	Intermediate Similarity	NPC327170
0.7742	Intermediate Similarity	NPC319046
0.7719	Intermediate Similarity	NPC176164
0.7719	Intermediate Similarity	NPC189301
0.7647	Intermediate Similarity	NPC297220
0.7619	Intermediate Similarity	NPC126779
0.7547	Intermediate Similarity	NPC84636
0.7547	Intermediate Similarity	NPC62045
0.7547	Intermediate Similarity	NPC226027
0.7547	Intermediate Similarity	NPC245027
0.7547	Intermediate Similarity	NPC162620
0.7547	Intermediate Similarity	NPC43204
0.7547	Intermediate Similarity	NPC174246
0.7544	Intermediate Similarity	NPC318260
0.7544	Intermediate Similarity	NPC317147
0.7458	Intermediate Similarity	NPC68974
0.7407	Intermediate Similarity	NPC327239
0.7347	Intermediate Similarity	NPC168375
0.7347	Intermediate Similarity	NPC326992
0.7347	Intermediate Similarity	NPC121517
0.7321	Intermediate Similarity	NPC316889
0.7321	Intermediate Similarity	NPC321118
0.7222	Intermediate Similarity	NPC328378
0.7213	Intermediate Similarity	NPC327252
0.7193	Intermediate Similarity	NPC327831
0.7143	Intermediate Similarity	NPC325534
0.7059	Intermediate Similarity	NPC167986
0.7059	Intermediate Similarity	NPC276294
0.7059	Intermediate Similarity	NPC291186
0.7018	Intermediate Similarity	NPC183845
0.7018	Intermediate Similarity	NPC279661
0.6964	Remote Similarity	NPC322946
0.6949	Remote Similarity	NPC278209
0.6939	Remote Similarity	NPC18188
0.6923	Remote Similarity	NPC325097
0.6923	Remote Similarity	NPC132307
0.6923	Remote Similarity	NPC323974
0.6923	Remote Similarity	NPC126925
0.6852	Remote Similarity	NPC136159
0.6842	Remote Similarity	NPC329495
0.6825	Remote Similarity	NPC106216
0.6825	Remote Similarity	NPC88898
0.6786	Remote Similarity	NPC319175
0.6774	Remote Similarity	NPC118429
0.6719	Remote Similarity	NPC50047
0.6667	Remote Similarity	NPC66043
0.6667	Remote Similarity	NPC136476
0.6667	Remote Similarity	NPC49952
0.6667	Remote Similarity	NPC326212
0.6667	Remote Similarity	NPC53449
0.6667	Remote Similarity	NPC237525
0.6618	Remote Similarity	NPC328457
0.6613	Remote Similarity	NPC321419
0.6562	Remote Similarity	NPC103130
0.6562	Remote Similarity	NPC226453
0.6562	Remote Similarity	NPC315744
0.6557	Remote Similarity	NPC190385
0.6557	Remote Similarity	NPC11433
0.6557	Remote Similarity	NPC302003
0.6557	Remote Similarity	NPC245346
0.6545	Remote Similarity	NPC101249
0.6531	Remote Similarity	NPC21290
0.6531	Remote Similarity	NPC272614
0.6531	Remote Similarity	NPC116709
0.6522	Remote Similarity	NPC315897
0.6515	Remote Similarity	NPC222327
0.6515	Remote Similarity	NPC188231
0.6491	Remote Similarity	NPC125736
0.6481	Remote Similarity	NPC285322
0.6481	Remote Similarity	NPC208793
0.6462	Remote Similarity	NPC278881
0.6452	Remote Similarity	NPC276928
0.6452	Remote Similarity	NPC64250
0.6452	Remote Similarity	NPC268927
0.6441	Remote Similarity	NPC322091
0.6441	Remote Similarity	NPC60672
0.64	Remote Similarity	NPC69179
0.64	Remote Similarity	NPC63621
0.6379	Remote Similarity	NPC155156
0.6379	Remote Similarity	NPC200550
0.6364	Remote Similarity	NPC309658
0.6364	Remote Similarity	NPC185755
0.6364	Remote Similarity	NPC327985
0.6364	Remote Similarity	NPC213876
0.6316	Remote Similarity	NPC270805
0.6316	Remote Similarity	NPC193989
0.6316	Remote Similarity	NPC152451
0.6316	Remote Similarity	NPC170739
0.6316	Remote Similarity	NPC93888
0.6296	Remote Similarity	NPC198301
0.625	Remote Similarity	NPC181588
0.6207	Remote Similarity	NPC315977
0.6207	Remote Similarity	NPC50457
0.6176	Remote Similarity	NPC81647
0.614	Remote Similarity	NPC227850
0.614	Remote Similarity	NPC327542
0.6119	Remote Similarity	NPC470108
0.6102	Remote Similarity	NPC202525
0.6102	Remote Similarity	NPC155512
0.6094	Remote Similarity	NPC177191
0.6087	Remote Similarity	NPC472579
0.6087	Remote Similarity	NPC133183
0.6081	Remote Similarity	NPC314680
0.6056	Remote Similarity	NPC55274
0.6029	Remote Similarity	NPC470109
0.6	Remote Similarity	NPC245768
0.6	Remote Similarity	NPC317815
0.5972	Remote Similarity	NPC476248
0.5965	Remote Similarity	NPC204364
0.5946	Remote Similarity	NPC59867
0.5942	Remote Similarity	NPC470110
0.5932	Remote Similarity	NPC114990
0.5926	Remote Similarity	NPC326808
0.5926	Remote Similarity	NPC226265
0.5926	Remote Similarity	NPC254482
0.5926	Remote Similarity	NPC110533
0.5926	Remote Similarity	NPC317691
0.5926	Remote Similarity	NPC219143
0.5882	Remote Similarity	NPC287693
0.5882	Remote Similarity	NPC9294
0.5857	Remote Similarity	NPC322274
0.5849	Remote Similarity	NPC327250
0.5821	Remote Similarity	NPC57420
0.5806	Remote Similarity	NPC102815
0.5806	Remote Similarity	NPC10915
0.5797	Remote Similarity	NPC78312
0.5797	Remote Similarity	NPC60424
0.5797	Remote Similarity	NPC221764
0.5797	Remote Similarity	NPC314221
0.5797	Remote Similarity	NPC135539
0.5797	Remote Similarity	NPC196359
0.5789	Remote Similarity	NPC198196
0.5789	Remote Similarity	NPC306238
0.5789	Remote Similarity	NPC248970
0.5769	Remote Similarity	NPC53858
0.5769	Remote Similarity	NPC84128
0.5763	Remote Similarity	NPC17244
0.5758	Remote Similarity	NPC322206
0.5758	Remote Similarity	NPC477644
0.5714	Remote Similarity	NPC107224
0.5714	Remote Similarity	NPC43264
0.569	Remote Similarity	NPC316168
0.5667	Remote Similarity	NPC319110
0.5667	Remote Similarity	NPC329181
0.5658	Remote Similarity	NPC37681
0.5641	Remote Similarity	NPC475542
0.5641	Remote Similarity	NPC314466
0.5634	Remote Similarity	NPC15864
0.56	Remote Similarity	NPC114517
0.56	Remote Similarity	NPC125575

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 NPC190184 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	134
0.1-0.2	5643
0.2-0.3	2495
0.3-0.4	554
0.4-0.5	183
0.5-0.6	74
0.6-0.7	40
0.7-0.8	19
0.8-0.85	6
0.85-0.9	0
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD8785	Approved
0.9057	High Similarity	NPD9433	Approved
0.8431	Intermediate Similarity	NPD8872	Phase 3
0.8431	Intermediate Similarity	NPD8871	Approved
0.8136	Intermediate Similarity	NPD348	Approved
0.8113	Intermediate Similarity	NPD8851	Phase 1
0.8039	Intermediate Similarity	NPD8808	Approved
0.8039	Intermediate Similarity	NPD8809	Approved
0.8039	Intermediate Similarity	NPD8614	Approved
0.7925	Intermediate Similarity	NPD8847	Approved
0.7925	Intermediate Similarity	NPD61	Approved
0.7925	Intermediate Similarity	NPD8846	Approved
0.7885	Intermediate Similarity	NPD9044	Approved
0.7869	Intermediate Similarity	NPD1429	Clinical (unspecified phase)
0.7869	Intermediate Similarity	NPD886	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD9204	Approved
0.7778	Intermediate Similarity	NPD9205	Approved
0.7742	Intermediate Similarity	NPD337	Discontinued
0.7742	Intermediate Similarity	NPD4241	Registered
0.7619	Intermediate Similarity	NPD4242	Approved
0.7547	Intermediate Similarity	NPD9016	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD9018	Approved
0.7547	Intermediate Similarity	NPD9017	Approved
0.7385	Intermediate Similarity	NPD2262	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD574	Approved
0.7273	Intermediate Similarity	NPD6944	Clinical (unspecified phase)
0.7213	Intermediate Similarity	NPD575	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD8952	Approved
0.7059	Intermediate Similarity	NPD8804	Approved
0.7059	Intermediate Similarity	NPD8805	Approved
0.7015	Intermediate Similarity	NPD1147	Phase 2
0.6964	Remote Similarity	NPD9441	Phase 2
0.6939	Remote Similarity	NPD8623	Phase 1
0.6923	Remote Similarity	NPD8798	Approved
0.6923	Remote Similarity	NPD9019	Approved
0.678	Remote Similarity	NPD8981	Clinical (unspecified phase)
0.678	Remote Similarity	NPD8979	Approved
0.678	Remote Similarity	NPD8980	Approved
0.6774	Remote Similarity	NPD9014	Approved
0.6769	Remote Similarity	NPD8842	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD9451	Clinical (unspecified phase)
0.661	Remote Similarity	NPD8971	Approved
0.6562	Remote Similarity	NPD9047	Approved
0.6562	Remote Similarity	NPD9048	Approved
0.6562	Remote Similarity	NPD9046	Phase 3
0.6562	Remote Similarity	NPD9045	Approved
0.6557	Remote Similarity	NPD8865	Approved
0.6557	Remote Similarity	NPD9023	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD8867	Approved
0.6545	Remote Similarity	NPD8866	Approved
0.6545	Remote Similarity	NPD8850	Approved
0.6531	Remote Similarity	NPD8210	Phase 3
0.6531	Remote Similarity	NPD8211	Approved
0.6522	Remote Similarity	NPD1825	Clinical (unspecified phase)
0.6515	Remote Similarity	NPD9421	Phase 1
0.6481	Remote Similarity	NPD8610	Approved
0.6429	Remote Similarity	NPD366	Approved
0.6364	Remote Similarity	NPD8801	Approved
0.6364	Remote Similarity	NPD8982	Approved
0.6316	Remote Similarity	NPD8624	Approved
0.6316	Remote Similarity	NPD8803	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD8946	Approved
0.6316	Remote Similarity	NPD9021	Approved
0.6316	Remote Similarity	NPD7643	Phase 1
0.6316	Remote Similarity	NPD8802	Approved
0.6316	Remote Similarity	NPD8947	Approved
0.6269	Remote Similarity	NPD9232	Phase 2
0.6269	Remote Similarity	NPD9233	Phase 3
0.6269	Remote Similarity	NPD9231	Phase 3
0.625	Remote Similarity	NPD8810	Clinical (unspecified phase)
0.6197	Remote Similarity	NPD9109	Discontinued
0.6	Remote Similarity	NPD8849	Clinical (unspecified phase)
0.5974	Remote Similarity	NPD1125	Discovery
0.5968	Remote Similarity	NPD9454	Approved
0.5926	Remote Similarity	NPD8216	Approved
0.5926	Remote Similarity	NPD8215	Approved
0.5926	Remote Similarity	NPD8609	Approved
0.5926	Remote Similarity	NPD8214	Approved
0.5926	Remote Similarity	NPD8217	Clinical (unspecified phase)
0.5902	Remote Similarity	NPD9419	Clinical (unspecified phase)
0.5893	Remote Similarity	NPD9658	Clinical (unspecified phase)
0.5867	Remote Similarity	NPD3160	Suspended
0.5862	Remote Similarity	NPD8873	Approved
0.5797	Remote Similarity	NPD8868	Approved
0.5789	Remote Similarity	NPD8870	Approved
0.5789	Remote Similarity	NPD9020	Approved
0.5763	Remote Similarity	NPD9230	Discontinued
0.5714	Remote Similarity	NPD9452	Clinical (unspecified phase)
0.569	Remote Similarity	NPD8209	Phase 2
0.569	Remote Similarity	NPD8208	Clinical (unspecified phase)
0.569	Remote Similarity	NPD8973	Approved
0.569	Remote Similarity	NPD8972	Approved
0.5679	Remote Similarity	NPD7760	Phase 2
0.5679	Remote Similarity	NPD7759	Phase 2
0.5672	Remote Similarity	NPD9676	Phase 3
0.5667	Remote Similarity	NPD329	Discontinued
0.5667	Remote Similarity	NPD9025	Approved
0.5625	Remote Similarity	NPD9425	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