NPASS Compound

Natural Product: NPC611804

Natural Product ID	NPC611804
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	USZYSDMBJDPRIF-SVEJIMAYSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL502620
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 111117 0 0 0 0 0 0 0 0999 V2000 -5.1868 5.3697 1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1594 4.6710 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2746 3.1841 0.4819 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2066 2.7470 -0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0160 2.5267 1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6105 1.0951 1.4954 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3613 1.1893 0.8907 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3741 0.4327 1.5008 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7758 -0.4641 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2448 0.3580 -0.3234 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6606 -0.2943 -1.5463 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 -0.5060 -2.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3123 -1.5609 -1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 0.8360 0.5268 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5624 0.1771 0.3837 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6286 1.0124 0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6708 1.0512 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0101 1.3817 0.4671 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8061 2.4832 -0.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3274 0.1229 -0.3348 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5244 0.2228 -0.9896 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4820 -0.6727 -0.5726 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9453 -1.5104 -1.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4525 -1.6515 -1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0272 -1.7764 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9942 -2.4794 -0.2679 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3633 -1.0006 0.6363 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6661 -1.9298 1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5222 -0.0238 0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -0.0756 -1.3108 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7207 0.1876 -2.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1273 0.7611 -1.1644 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8695 0.8220 1.9818 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1255 -0.4777 2.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 1.2845 2.0679 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5546 0.5158 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4338 1.1952 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2976 0.5788 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2904 -0.7759 -1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4052 -1.5114 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5601 -0.8769 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 -1.6699 1.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3679 -2.9614 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5705 -3.6268 0.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2457 -3.6820 -1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1771 -5.0611 -1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2600 -5.7271 -0.7684 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0130 -5.7368 -2.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8927 -5.0088 -3.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9379 -3.6463 -3.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1050 -2.9506 -2.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1582 -1.5070 -2.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9472 -0.8337 -2.9033 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5186 2.6704 -0.1815 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7688 2.9879 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6368 3.6851 -0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9951 2.5269 1.8031 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1981 2.8476 2.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0215 5.7667 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7028 6.2918 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5181 4.7961 2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2167 5.1002 -0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1451 4.8983 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2413 3.2345 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8084 2.6194 2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1132 3.0665 2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6294 0.4343 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 -0.1440 2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5727 -0.7125 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 -1.4129 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 1.2659 -0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 -0.2842 -3.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3153 0.1971 -2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -1.5567 -2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 -1.5011 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 -2.3972 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 -1.7399 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 1.9264 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 2.0436 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4881 1.8638 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7949 0.0868 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 1.6206 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1898 3.2935 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3029 -0.6961 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0008 -1.3171 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6151 -1.1283 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4878 -2.5404 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6543 -2.5138 -2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8511 -0.7595 -2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1715 -0.4809 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4671 -2.4175 2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2024 -2.7520 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9968 -1.3834 2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 -1.1427 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3453 -0.6229 -3.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 0.3306 -3.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2801 1.1358 -2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5009 1.6019 2.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1718 -0.9064 3.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 -1.2073 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 -0.3424 3.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9712 1.1612 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 -1.6600 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6815 -6.4816 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9263 -6.8036 -2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5277 -5.5765 -3.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6316 -3.1254 -3.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5092 3.1060 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0408 2.6078 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3355 2.2869 3.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2237 3.9461 2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 10 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 27 29 1 0 20 30 1 0 30 31 1 0 30 32 1 0 14 33 1 0 33 34 1 0 33 35 1 0 6 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 40 43 1 0 43 44 2 0 43 45 1 0 45 46 2 0 46 47 1 0 46 48 1 0 48 49 2 0 49 50 1 0 50 51 2 0 51 52 1 0 52 53 2 0 37 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 1 0 54 3 1 0 35 8 1 0 41 36 1 0 51 45 1 0 32 16 1 0 52 39 1 0 29 22 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 1 8 68 1 1 9 69 1 0 9 70 1 0 10 71 1 6 12 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 13 77 1 0 14 78 1 6 16 79 1 6 17 80 1 0 17 81 1 0 18 82 1 1 19 83 1 0 20 84 1 1 22 85 1 1 23 86 1 0 23 87 1 0 24 88 1 0 24 89 1 0 27 90 1 1 28 91 1 0 28 92 1 0 28 93 1 0 30 94 1 6 31 95 1 0 31 96 1 0 31 97 1 0 33 98 1 1 34 99 1 0 34100 1 0 34101 1 0 38102 1 0 42103 1 0 47104 1 0 48105 1 0 49106 1 0 50107 1 0 54108 1 6 58109 1 0 58110 1 0 58111 1 0 M END

Standard InCHIKey	USZYSDMBJDPRIF-SVEJIMAYSA-N
Standard InCHI	InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1
SMILES	CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO22810	Streptomyces	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11141106]
NPO22810	Streptomyces	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11374972]
NPO22810	Streptomyces	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[15217282]
NPO22810	Streptomyces	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[15270566]
NPO23125	Streptomyces galilaeus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[16414075]
NPO16149	Streptomyces purpurascens	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO62891	Streptomyces galilaeus OBB-111	Genus	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO44262	Streptomyces galilaeus No. MA144-M1 (ATCC 31133)	Genus	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO60351	Streptomyces galilaeus MA144-Ml	Genus	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO52728	Streptomyces galilaeus ATCC 31615	Genus	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO42822	Streptomyces galilaeus ATCC 31133	Genus	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO43355	Streptomyces galilaeus 31 133	Genus	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23125	Streptomyces galilaeus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO59335	Streptomyces AC-57	Genus	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22810	Streptomyces	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16149	Streptomyces purpurascens	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO23125	Streptomyces galilaeus	Species	Streptomycetaceae	Bacteria	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	Organism Name	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
Inhibition	4
IC50	149
Ki	132
AC50	30
Activity	7
K	1
Hepatotoxicity (mechanism)	1
Hepatotoxicity (comment)	1
P	1
Hepatotoxicity (malignant tumour)	1
Hepatotoxicity (acute)	2
Kcat	1
Hepatotoxicity (granulomatous hepatitis)	1
Hepatotoxicity (cirrhosis)	1
ID50	1
Hepatotoxicity (successful reintroduction)	1
Hepatotoxicity (moderate)	2
Hepatotoxicity (choleostasis)	1
Hepatotoxicity (benign tumour)	1
Hepatotoxicity (animal toxicity known)	1
Hepatotoxicity (time to onset)	1
Hepatotoxicity (severe hepatitis)	1
Hepatotoxicity (steatosis)	1
Hepatotoxicity (cytolytic)	1
Hepatotoxicity (association with vascular disease)	1
Hepatotoxicity (chronic liver disease)	1

Activity Type	# Activity
Individual protein	230
Cell line	17
Nucleic-acid	3
Single protein	12
Unchecked	69
No target	1
Protein complex group	2
Non-molecular	11

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT216	Individual protein	Adenosine A1 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT14	Individual protein	Tyrosine-protein kinase FYN	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT267	Individual protein	Neuropeptide Y receptor type 1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT282	Individual protein	MAP kinase ERK2	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT285	Individual protein	Epidermal growth factor receptor erbB1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT287	Individual protein	Leukocyte common antigen	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT292	Individual protein	Serotonin 2c (5-HT2c) receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT220	Individual protein	Alpha-1b adrenergic receptor	Rattus norvegicus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT182	Individual protein	Protein kinase C alpha	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT229	Individual protein	Angiotensin II type 2 (AT-2) receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT234	Individual protein	C-C chemokine receptor type 2	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT30	Individual protein	Cyclooxygenase-1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT240	Individual protein	Cytochrome P450 2A6	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT110	Individual protein	Cytochrome P450 2D6	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT245	Individual protein	Dopamine D4 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT257	Individual protein	Arachidonate 15-lipoxygenase	Oryctolagus cuniculus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT1044	Individual protein	DNA topoisomerase II alpha	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[33064004]
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT223	Individual protein	Alpha-2b adrenergic receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT223	Individual protein	Alpha-2b adrenergic receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT221	Individual protein	Alpha-1d adrenergic receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT230	Individual protein	Bradykinin B2 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT296	Individual protein	Sigma opioid receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT297	Individual protein	Neurokinin 1 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT265	Individual protein	Muscarinic acetylcholine receptor M4	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT251	Individual protein	Histamine H1 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT267	Individual protein	Neuropeptide Y receptor type 1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT274	Individual protein	Platelet activating factor receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT275	Individual protein	Progesterone receptor	Bos taurus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT281	Individual protein	MAP kinase ERK1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT280	Individual protein	Matrix metalloproteinase 9	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT287	Individual protein	Leukocyte common antigen	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT239	Individual protein	Cholecystokinin A receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT256	Individual protein	Cysteinyl leukotriene receptor 1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT276	Individual protein	Angiotensin-converting enzyme	Oryctolagus cuniculus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT275	Individual protein	Progesterone receptor	Bos taurus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT260	Individual protein	Melanocortin receptor 5	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT246	Individual protein	Dopamine transporter	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT260	Individual protein	Melanocortin receptor 5	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT110	Individual protein	Cytochrome P450 2D6	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT273	Individual protein	Phosphodiesterase 5A	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT243	Individual protein	Dopamine D2 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT283	Individual protein	MAP kinase p38 alpha	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT295	Individual protein	Serotonin transporter	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT273	Individual protein	Phosphodiesterase 5A	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	Ki	=	704.0	nM	DrugMatrix in vitro pharmacology data
NPT229	Individual protein	Angiotensin II type 2 (AT-2) receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT216	Individual protein	Adenosine A1 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT282	Individual protein	MAP kinase ERK2	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT285	Individual protein	Epidermal growth factor receptor erbB1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT277	Individual protein	Caspase-1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT298	Individual protein	Neurokinin 2 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT269	Individual protein	Nitric-oxide synthase, brain	Rattus norvegicus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT2761	Individual protein	Phosphodiesterase 4A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2769	Individual protein	Thromboxane A2 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT303	Individual protein	Vasopressin V1a receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT219	Individual protein	Alpha-1a adrenergic receptor	Rattus norvegicus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT246	Individual protein	Dopamine transporter	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT288	Individual protein	Serotonin 1a (5-HT1a) receptor	Rattus norvegicus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT30	Individual protein	Cyclooxygenase-1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT264	Individual protein	Muscarinic acetylcholine receptor M3	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT256	Individual protein	Cysteinyl leukotriene receptor 1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT30	Individual protein	Cyclooxygenase-1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT301	Individual protein	Vascular endothelial growth factor receptor 1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT236	Individual protein	C-C chemokine receptor type 5	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT217	Individual protein	Adenosine A2a receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT182	Individual protein	Protein kinase C alpha	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT208	Individual protein	Cytochrome P450 1A2	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT255	Individual protein	Leukotriene C4 synthase	Cavia porcellus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT13	Individual protein	Tyrosine-protein kinase LCK	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT293	Individual protein	Serotonin 4 (5-HT4) receptor	Cavia porcellus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT255	Individual protein	Leukotriene C4 synthase	Cavia porcellus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT248	Individual protein	Estrogen receptor beta	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT240	Individual protein	Cytochrome P450 2A6	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT294	Individual protein	Serotonin 6 (5-HT6) receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT294	Individual protein	Serotonin 6 (5-HT6) receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT265	Individual protein	Muscarinic acetylcholine receptor M4	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT284	Individual protein	Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT259	Individual protein	Melanocortin receptor 4	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT237	Individual protein	Interleukin-8 receptor A	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT274	Individual protein	Platelet activating factor receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT279	Individual protein	Leukocyte elastase	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT299	Individual protein	Androgen Receptor	Rattus norvegicus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT295	Individual protein	Serotonin transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT30	Individual protein	Cyclooxygenase-1	Homo sapiens	AC50	=	20630.0	nM	PMID[37468498]
NPT244	Individual protein	Dopamine D3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1410	Individual protein	GABA receptor alpha-1 subunit	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT13	Individual protein	Tyrosine-protein kinase LCK	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT288	Individual protein	Serotonin 1a (5-HT1a) receptor	Rattus norvegicus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT289	Individual protein	Serotonin 1b (5-HT1b) receptor	Rattus norvegicus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	IC50	=	1106.0	nM	DrugMatrix in vitro pharmacology data
NPT300	Individual protein	Thromboxane-A synthase	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT246	Individual protein	Dopamine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT153	Individual protein	Androgen Receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT216	Individual protein	Adenosine A1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT235	Individual protein	C-C chemokine receptor type 4	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT208	Individual protein	Cytochrome P450 1A2	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT213	Individual protein	Cytochrome P450 2C19	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT212	Individual protein	Cytochrome P450 2C9	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT264	Individual protein	Muscarinic acetylcholine receptor M3	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT221	Individual protein	Alpha-1d adrenergic receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT297	Individual protein	Neurokinin 1 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT295	Individual protein	Serotonin transporter	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT266	Individual protein	Muscarinic acetylcholine receptor M5	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT277	Individual protein	Caspase-1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT269	Individual protein	Nitric-oxide synthase, brain	Rattus norvegicus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT270	Individual protein	Nitric oxide synthase, inducible	Mus musculus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT270	Individual protein	Nitric oxide synthase, inducible	Mus musculus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT276	Individual protein	Angiotensin-converting enzyme	Oryctolagus cuniculus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT278	Individual protein	Cathepsin G	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT286	Individual protein	Receptor protein-tyrosine kinase erbB-2	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT293	Individual protein	Serotonin 4 (5-HT4) receptor	Cavia porcellus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT296	Individual protein	Sigma opioid receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT299	Individual protein	Androgen Receptor	Rattus norvegicus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT301	Individual protein	Vascular endothelial growth factor receptor 1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT213	Individual protein	Cytochrome P450 2C19	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT2769	Individual protein	Thromboxane A2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT280	Individual protein	Matrix metalloproteinase 9	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT281	Individual protein	MAP kinase ERK1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT14	Individual protein	Tyrosine-protein kinase FYN	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT243	Individual protein	Dopamine D2 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT284	Individual protein	Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT286	Individual protein	Receptor protein-tyrosine kinase erbB-2	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT245	Individual protein	Dopamine D4 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT247	Individual protein	Endothelin receptor ET-A	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT220	Individual protein	Alpha-1b adrenergic receptor	Rattus norvegicus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT300	Individual protein	Thromboxane-A synthase	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT279	Individual protein	Leukocyte elastase	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT239	Individual protein	Cholecystokinin A receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT212	Individual protein	Cytochrome P450 2C9	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT252	Individual protein	Histamine H2 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT252	Individual protein	Histamine H2 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT303	Individual protein	Vasopressin V1a receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT217	Individual protein	Adenosine A2a receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT298	Individual protein	Neurokinin 2 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT244	Individual protein	Dopamine D3 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT247	Individual protein	Endothelin receptor ET-A	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT248	Individual protein	Estrogen receptor beta	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT257	Individual protein	Arachidonate 15-lipoxygenase	Oryctolagus cuniculus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT236	Individual protein	C-C chemokine receptor type 5	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT237	Individual protein	Interleukin-8 receptor A	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT244	Individual protein	Dopamine D3 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT251	Individual protein	Histamine H1 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT253	Individual protein	HMG-CoA reductase	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT253	Individual protein	HMG-CoA reductase	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT283	Individual protein	MAP kinase p38 alpha	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT292	Individual protein	Serotonin 2c (5-HT2c) receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT266	Individual protein	Muscarinic acetylcholine receptor M5	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT278	Individual protein	Cathepsin G	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT259	Individual protein	Melanocortin receptor 4	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT224	Individual protein	Alpha-2c adrenergic receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT230	Individual protein	Bradykinin B2 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT233	Individual protein	Carbonic anhydrase II	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT233	Individual protein	Carbonic anhydrase II	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT234	Individual protein	C-C chemokine receptor type 2	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT235	Individual protein	C-C chemokine receptor type 4	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT241	Individual protein	Cytochrome P450 2E1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT219	Individual protein	Alpha-1a adrenergic receptor	Rattus norvegicus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT289	Individual protein	Serotonin 1b (5-HT1b) receptor	Rattus norvegicus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT224	Individual protein	Alpha-2c adrenergic receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT241	Individual protein	Cytochrome P450 2E1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT606	Individual protein	Trypsin I	Homo sapiens	Inhibition	n.a.	n.a.	%	PMID[1322986]
NPT72	Individual protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	107.12	%	PMID[23571415]
NPT987	Individual protein	Histamine H3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT73	Individual protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	95.52	%	PMID[23571415]
NPT98	Individual protein	HERG	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT69	Individual protein	Matrix metalloproteinase-1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT542	Individual protein	Progesterone receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT3769	Individual protein	Elastase 2A	Sus scrofa	Inhibition	n.a.	n.a.	%	PMID[1322986]
NPT98	Individual protein	HERG	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT68	Individual protein	Aldose reductase	Rattus norvegicus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT98	Individual protein	HERG	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT29498	Single protein	Interleukin-8 receptor B	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT69	Individual protein	Matrix metalloproteinase-1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT68	Individual protein	Aldose reductase	Rattus norvegicus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT29498	Single protein	Interleukin-8 receptor B	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT30155	Nucleic-acid	DNA	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[33064004]
NPT20859	Single protein	Neuropeptide Y receptor type 2	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT92	Individual protein	Serotonin 1a (5-HT1a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT5104	Individual protein	Phosphodiesterase 3A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT20859	Single protein	Neuropeptide Y receptor type 2	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT28550	Single protein	Vasoactive intestinal polypeptide receptor 1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT30010	Single protein	Calcitonin receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT29442	Protein complex group	Glycine receptor	Rattus norvegicus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT30151	Single protein	Melanocortin receptor 3	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT30010	Single protein	Calcitonin receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT28398	Single protein	Insulin receptor	Rattus norvegicus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT670	Individual protein	Thrombin	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT28792	Nucleic-acid	Nucleic Acid	n.a.	K	=	2.2e-06	M	PMID[2296017]
NPT568	Individual protein	Matrix metalloproteinase-2	Homo sapiens	IC50	=	9900.0	nM	PMID[1322986]
NPT30151	Single protein	Melanocortin receptor 3	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT29442	Protein complex group	Glycine receptor	Rattus norvegicus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT28550	Single protein	Vasoactive intestinal polypeptide receptor 1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT28398	Single protein	Insulin receptor	Rattus norvegicus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	40.0	nM	PMID[33064004]
NPT90	Cell line	DU-145	Homo sapiens	IC50	=	129.0	nM	PMID[33064004]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	0.017	n.a.	PMID[2296017]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	101.0	nM	PMID[33064004]
NPT111	Cell line	K562	Homo sapiens	IC50	=	31.0	nM	PMID[37561481]
NPT1045	Cell line	U2OS	Homo sapiens	IC50	=	209.0	nM	PMID[37561481]
NPT2502	Cell line	MEL-JUSO	Homo sapiens	IC50	=	99.0	nM	PMID[37561481]
NPT2502	Cell line	MEL-JUSO	Homo sapiens	IC50	=	48.0	nM	PMID[33064004]
NPT1535	Cell line	U-87 MG	Homo sapiens	IC50	=	137.0	nM	PMID[33064004]
NPT137	Cell line	L1210	Mus musculus	IC50	=	0.26	n.a.	PMID[2296017]
NPT111	Cell line	K562	Homo sapiens	IC50	=	76.0	nM	PMID[33064004]
NPT111	Cell line	K562	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[37561481]
NPT137	Cell line	L1210	Mus musculus	IC50	=	0.018	n.a.	PMID[2296017]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	0.4	n.a.	PMID[2296017]
NPT137	Cell line	L1210	Mus musculus	ID50	=	0.12	ug ml-1	PMID[18666798]
NPT28438	Unchecked	Unchecked	n.a.	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT28438	Unchecked	Unchecked	n.a.	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (comment)	n.a.	n.a.	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Activity	n.a.	n.a.	n.a.	PMID[33064004]
NPT28833	No target	No relevant target	n.a.	P	=	192.0	n.a.	PMID[2296017]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (malignant tumour)	=	0.0	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (acute)	=	0.0	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Kcat	=	0.005	/min	PMID[16309329]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (cirrhosis)	=	0.0	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (successful reintroduction)	n.a.	n.a.	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (choleostasis)	=	0.0	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (severe hepatitis)	=	1.0	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (steatosis)	=	0.0	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (cytolytic)	=	0.0	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (association with vascular disease)	=	0.0	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (chronic liver disease)	=	0.0	n.a.	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	<	20.0	nM	PMID[1322986]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (mechanism)	n.a.	n.a.	n.a.	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	0.024	n.a.	PMID[2296017]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	0.15	n.a.	PMID[2296017]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (acute)	=	0.0	%	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (granulomatous hepatitis)	=	0.0	n.a.	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	8.0	n.a.	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (benign tumour)	=	0.0	n.a.	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (animal toxicity known)	n.a.	n.a.	n.a.	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (time to onset)	n.a.	n.a.	n.a.	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	26.7	%	PMID[15646539]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference
-	Rattus norvegicus	LD50	=	58.56	mg/kg	ToxVal
-	Mus musculus	LD50	=	30.1	mg/kg	ToxVal

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

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 toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC611804 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	18591
0.1-0.2	30833
0.2-0.3	394
0.3-0.4	19
0.4-0.5	7
0.5-0.6	8
0.6-0.7	4
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7677	Intermediate Similarity	NPC604507
0.7071	Intermediate Similarity	NPC604609
0.6735	Remote Similarity	NPC604442
0.633	Remote Similarity	NPC484443
0.6078	Remote Similarity	NPC487393
0.6075	Remote Similarity	NPC487383
0.5842	Remote Similarity	NPC605190
0.5794	Remote Similarity	NPC487394
0.5421	Remote Similarity	NPC487395
0.5189	Remote Similarity	NPC487388
0.514	Remote Similarity	NPC487391
0.514	Remote Similarity	NPC487392
0.514	Remote Similarity	NPC487390
0.5089	Remote Similarity	NPC487389

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC611804 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4984
0.1-0.2	4098
0.2-0.3	52
0.3-0.4	13
0.4-0.5	1
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD8319	Approved
1.0	High Similarity	NPD8320	Phase 3

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by 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