Molecular Weight:   | 239.99 |
Volume:   | 203.089 |
LogP:   | 1.187 |
LogD:   | 1.959 |
LogS:   | -3.716 |
# Rotatable Bonds:   | 5 |
TPSA:   | 6.48 |
# H-Bond Aceptor:   | 2 |
# H-Bond Donor:   | 0 |
# Rings:   | 0 |
# Heavy Atoms:   | 6 |
QED Drug-Likeness Score:   | 0.469 |
Synthetic Accessibility Score:   | 3.551 |
Fsp3:   | 0.667 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Accepted |
BMS Rule:   | 1 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.578 |
MDCK Permeability:   | 2.8558173653436825e-05 |
Pgp-inhibitor:   | 0.982 |
Pgp-substrate:   | 0.0 |
Human Intestinal Absorption (HIA):   | 0.648 |
20% Bioavailability (F20%):   | 0.015 |
30% Bioavailability (F30%):   | 0.003 |
Blood-Brain-Barrier Penetration (BBB):   | 0.905 |
Plasma Protein Binding (PPB):   | 26.382686614990234% |
Volume Distribution (VD):   | 1.288 |
Pgp-substrate:   | 58.07841491699219% |
CYP1A2-inhibitor:   | 0.839 |
CYP1A2-substrate:   | 0.813 |
CYP2C19-inhibitor:   | 0.981 |
CYP2C19-substrate:   | 0.859 |
CYP2C9-inhibitor:   | 0.927 |
CYP2C9-substrate:   | 0.364 |
CYP2D6-inhibitor:   | 0.304 |
CYP2D6-substrate:   | 0.686 |
CYP3A4-inhibitor:   | 0.769 |
CYP3A4-substrate:   | 0.355 |
Clearance (CL):   | 9.332 |
Half-life (T1/2):   | 0.47 |
hERG Blockers:   | 0.086 |
Human Hepatotoxicity (H-HT):   | 0.081 |
Drug-inuced Liver Injury (DILI):   | 0.967 |
AMES Toxicity:   | 0.946 |
Rat Oral Acute Toxicity:   | 0.961 |
Maximum Recommended Daily Dose:   | 0.404 |
Skin Sensitization:   | 0.907 |
Carcinogencity:   | 0.531 |
Eye Corrosion:   | 0.916 |
Eye Irritation:   | 0.895 |
Respiratory Toxicity:   | 0.984 |
Natural Product ID:   | NPC309367 |
Common Name*:   | Thiram |
IUPAC Name:   | dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate |
Synonyms:   | NSC-1771; Rezifilm; SQ-1489; Thiram |
Standard InCHIKey:   | KUAZQDVKQLNFPE-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 |
SMILES:   | CN(C)C(=S)SSC(=S)N(C)C |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL120563 |
PubChem CID:   |
5455 |
Chemical Classification**:   |
|
*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.
Organism ID | Organism Name | Taxonomy Level | Family | SuperKingdom | Isolation Part | Collection Location | Collection Time | Reference |
---|---|---|---|---|---|---|---|---|
NPO1150 | Juncus effusus | Species | Juncaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[30892891] |
NPO1150 | Juncus effusus | Species | Juncaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1150 | Juncus effusus | Species | Juncaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1150 | Juncus effusus | Species | Juncaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1150 | Juncus effusus | Species | Juncaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].
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].
Target ID | Target Type | Target Name | Target Organism | Activity Type | Activity Relation | Value | Unit | Reference |
---|---|---|---|---|---|---|---|---|
NPT3000 | Individual Protein | Monoglyceride lipase | Homo sapiens | Inhibition | > | 50.0 | % | PMID[498399] |
NPT1418 | Individual Protein | Anandamide amidohydrolase | Homo sapiens | IC50 | = | 44668.36 | nM | PMID[498399] |
NPT3000 | Individual Protein | Monoglyceride lipase | Homo sapiens | IC50 | = | 977.24 | nM | PMID[498399] |
NPT44 | Individual Protein | Bifunctional protein glmU | Mycobacterium tuberculosis | IC50 | = | 89320.0 | nM | PMID[498400] |
NPT347 | Cell Line | Lymphoblastoid cells | Homo sapiens | Potency | = | 316.2 | nM | PMID[498401] |
NPT1416 | Individual Protein | Neuropeptide S receptor | Homo sapiens | Potency | = | 4.5 | nM | PMID[498400] |
NPT483 | Individual Protein | Prelamin-A/C | Homo sapiens | Potency | = | 1000.0 | nM | PMID[498401] |
NPT347 | Cell Line | Lymphoblastoid cells | Homo sapiens | Potency | = | 158.5 | nM | PMID[498401] |
NPT149 | Individual Protein | Endoplasmic reticulum-associated amyloid beta-peptide-binding protein | Homo sapiens | Potency | = | 12589.3 | nM | PMID[498401] |
NPT3728 | Individual Protein | p53-binding protein Mdm-2 | Homo sapiens | EC50 | = | 180.0 | nM | PMID[498400] |
NPT347 | Cell Line | Lymphoblastoid cells | Homo sapiens | Potency | = | 398.1 | nM | PMID[498401] |
NPT48 | Individual Protein | Lysine-specific demethylase 4D-like | Homo sapiens | Potency | = | 31622.8 | nM | PMID[498400] |
NPT1197 | Individual Protein | Huntingtin | Homo sapiens | Potency | = | 1000.0 | nM | PMID[498401] |
NPT48 | Individual Protein | Lysine-specific demethylase 4D-like | Homo sapiens | Potency | = | 25118.9 | nM | PMID[498402] |
NPT347 | Cell Line | Lymphoblastoid cells | Homo sapiens | Potency | = | 794.3 | nM | PMID[498401] |
NPT347 | Cell Line | Lymphoblastoid cells | Homo sapiens | Potency | = | 199.5 | nM | PMID[498401] |
NPT347 | Cell Line | Lymphoblastoid cells | Homo sapiens | Potency | = | 251.2 | nM | PMID[498401] |
NPT1224 | Individual Protein | Glyceraldehyde-3-phosphate dehydrogenase liver | Homo sapiens | Potency | = | 39810.7 | nM | PMID[498400] |
NPT347 | Cell Line | Lymphoblastoid cells | Homo sapiens | Potency | = | 10000.0 | nM | PMID[498401] |
NPT1161 | Cell Line | CHO | Cricetulus griseus | Potency | = | 4466.8 | nM | PMID[498400] |
NPT347 | Cell Line | Lymphoblastoid cells | Homo sapiens | Potency | = | 501.2 | nM | PMID[498401] |
NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | = | 19952.6 | nM | PMID[498400] |
NPT51 | Individual Protein | Microtubule-associated protein tau | Homo sapiens | Potency | = | 2818.4 | nM | PMID[498400] |
NPT347 | Cell Line | Lymphoblastoid cells | Homo sapiens | Potency | = | 39810.7 | nM | PMID[498401] |
NPT51 | Individual Protein | Microtubule-associated protein tau | Homo sapiens | Potency | = | 1000.0 | nM | PMID[498402] |
NPT531 | Individual Protein | Nuclear receptor ROR-gamma | Mus musculus | Potency | = | 1000.0 | nM | PMID[498401] |
NPT347 | Cell Line | Lymphoblastoid cells | Homo sapiens | Potency | = | 50118.7 | nM | PMID[498401] |
NPT52 | Individual Protein | Pyruvate kinase isozymes M1/M2 | Homo sapiens | Potency | = | 14125.4 | nM | PMID[498400] |
NPT531 | Individual Protein | Nuclear receptor ROR-gamma | Mus musculus | Potency | = | 891.3 | nM | PMID[498400] |
NPT53 | Individual Protein | 4'-phosphopantetheinyl transferase ffp | Bacillus subtilis | Potency | = | 3548.1 | nM | PMID[498401] |
NPT51 | Individual Protein | Microtubule-associated protein tau | Homo sapiens | Potency | = | 15848.9 | nM | PMID[498400] |
NPT282 | Individual Protein | MAP kinase ERK2 | Homo sapiens | Potency | = | 25118.9 | nM | PMID[498401] |
NPT51 | Individual Protein | Microtubule-associated protein tau | Homo sapiens | Potency | = | 2511.9 | nM | PMID[498402] |
NPT1119 | Individual Protein | Arachidonate 12-lipoxygenase | Homo sapiens | Potency | = | 2511.9 | nM | PMID[498401] |
NPT55 | Individual Protein | Putative fructose-1,6-bisphosphate aldolase | Giardia intestinalis | Potency | = | 35481.3 | nM | PMID[498400] |
NPT55 | Individual Protein | Putative fructose-1,6-bisphosphate aldolase | Giardia intestinalis | Potency | = | 39810.7 | nM | PMID[498402] |
NPT55 | Individual Protein | Putative fructose-1,6-bisphosphate aldolase | Giardia intestinalis | Potency | = | 1584.9 | nM | PMID[498400] |
NPT150 | Individual Protein | Anthrax lethal factor | Bacillus anthracis | Potency | = | 10000.0 | nM | PMID[498401] |
NPT56 | Individual Protein | Beta-lactamase AmpC | Escherichia coli K-12 | Potency | = | 79432.8 | nM | PMID[498400] |
NPT55 | Individual Protein | Putative fructose-1,6-bisphosphate aldolase | Giardia intestinalis | Potency | = | 14125.4 | nM | PMID[498400] |
NPT347 | Cell Line | Lymphoblastoid cells | Homo sapiens | Potency | = | 1000.0 | nM | PMID[498401] |
NPT347 | Cell Line | Lymphoblastoid cells | Homo sapiens | Potency | = | 3981.1 | nM | PMID[498401] |
NPT151 | Individual Protein | 15-hydroxyprostaglandin dehydrogenase [NAD+] | Homo sapiens | Potency | = | 707.9 | nM | PMID[498402] |
NPT531 | Individual Protein | Nuclear receptor ROR-gamma | Mus musculus | Potency | = | 354.8 | nM | PMID[498401] |
NPT3246 | Individual Protein | Tyrosine-protein kinase JAK2 | Homo sapiens | IC50 | = | 223.0 | nM | PMID[498400] |
NPT531 | Individual Protein | Nuclear receptor ROR-gamma | Mus musculus | Potency | = | 1122.0 | nM | PMID[498400] |
NPT151 | Individual Protein | 15-hydroxyprostaglandin dehydrogenase [NAD+] | Homo sapiens | Potency | = | 1000.0 | nM | PMID[498401] |
NPT149 | Individual Protein | Endoplasmic reticulum-associated amyloid beta-peptide-binding protein | Homo sapiens | Potency | = | 50.1 | nM | PMID[498401] |
NPT539 | Individual Protein | Cellular tumor antigen p53 | Homo sapiens | Potency | = | 31622.8 | nM | PMID[498401] |
NPT1416 | Individual Protein | Neuropeptide S receptor | Homo sapiens | Potency | = | 316.2 | nM | PMID[498400] |
NPT531 | Individual Protein | Nuclear receptor ROR-gamma | Mus musculus | Potency | = | 112.2 | nM | PMID[498402] |
NPT109 | Individual Protein | Cytochrome P450 3A4 | Homo sapiens | Potency | = | 15848.9 | nM | PMID[498401] |
NPT347 | Cell Line | Lymphoblastoid cells | Homo sapiens | Potency | = | 19952.6 | nM | PMID[498401] |
NPT347 | Cell Line | Lymphoblastoid cells | Homo sapiens | Potency | = | 15848.9 | nM | PMID[498401] |
NPT226 | Individual Protein | Beta-2 adrenergic receptor | Homo sapiens | Potency | n.a. | 631.0 | nM | PMID[498400] |
NPT443 | Individual Protein | Histone acetyltransferase GCN5 | Homo sapiens | Potency | n.a. | 14125.4 | nM | PMID[498402] |
NPT443 | Individual Protein | Histone acetyltransferase GCN5 | Homo sapiens | Potency | n.a. | 31622.8 | nM | PMID[498401] |
NPT443 | Individual Protein | Histone acetyltransferase GCN5 | Homo sapiens | Potency | n.a. | 15848.9 | nM | PMID[498400] |
NPT62 | Individual Protein | 6-phospho-1-fructokinase | Trypanosoma brucei | Potency | n.a. | 30131.3 | nM | PMID[498400] |
NPT3246 | Individual Protein | Tyrosine-protein kinase JAK2 | Homo sapiens | Activity | = | 13.47 | um | PMID[498400] |
NPT3246 | Individual Protein | Tyrosine-protein kinase JAK2 | Homo sapiens | Activity | = | 2.375 | um | PMID[498400] |
NPT62 | Individual Protein | 6-phospho-1-fructokinase | Trypanosoma brucei | Potency | n.a. | 28183.8 | nM | PMID[498401] |
NPT64 | Individual Protein | ATPase family AAA domain-containing protein 5 | Homo sapiens | Potency | n.a. | 25918.5 | nM | PMID[498400] |
NPT5 | Individual Protein | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | Homo sapiens | Potency | n.a. | 1258.9 | nM | PMID[498401] |
NPT5 | Individual Protein | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | Homo sapiens | Potency | n.a. | 1122.0 | nM | PMID[498400] |
NPT64 | Individual Protein | ATPase family AAA domain-containing protein 5 | Homo sapiens | Potency | n.a. | 29081.0 | nM | PMID[498400] |
NPT546 | Individual Protein | Retinoid X receptor alpha | Homo sapiens | Potency | n.a. | 28183.8 | nM | PMID[498403] |
NPT546 | Individual Protein | Retinoid X receptor alpha | Homo sapiens | Potency | n.a. | 22387.2 | nM | PMID[498401] |
NPT198 | Individual Protein | Vitamin D receptor | Homo sapiens | Potency | n.a. | 2511.9 | nM | PMID[498402] |
NPT198 | Individual Protein | Vitamin D receptor | Homo sapiens | Potency | n.a. | 11220.2 | nM | PMID[498401] |
NPT153 | Individual Protein | Androgen Receptor | Homo sapiens | Potency | n.a. | 22387.2 | nM | PMID[498403] |
NPT153 | Individual Protein | Androgen Receptor | Homo sapiens | Potency | n.a. | 22387.2 | nM | PMID[498401] |
NPT46 | Individual Protein | Thyroid hormone receptor beta-1 | Homo sapiens | Potency | n.a. | 50118.7 | nM | PMID[498403] |
NPT46 | Individual Protein | Thyroid hormone receptor beta-1 | Homo sapiens | Potency | n.a. | 39810.7 | nM | PMID[498401] |
NPT65 | Cell Line | HepG2 | Homo sapiens | Potency | n.a. | 100.0 | nM | PMID[498400] |
NPT153 | Individual Protein | Androgen Receptor | Homo sapiens | Potency | n.a. | 891.3 | nM | PMID[498401] |
NPT106 | Individual Protein | Peroxisome proliferator-activated receptor delta | Homo sapiens | Potency | n.a. | 50118.7 | nM | PMID[498401] |
NPT484 | Individual Protein | Luciferin 4-monooxygenase | Photinus pyralis | Potency | n.a. | 9528.3 | nM | PMID[498400] |
NPT198 | Individual Protein | Vitamin D receptor | Homo sapiens | Potency | n.a. | 44668.4 | nM | PMID[498403] |
NPT198 | Individual Protein | Vitamin D receptor | Homo sapiens | Potency | n.a. | 44668.4 | nM | PMID[498401] |
NPT540 | Individual Protein | Bile acid receptor FXR | Homo sapiens | Potency | n.a. | 44668.4 | nM | PMID[498401] |
NPT546 | Individual Protein | Retinoid X receptor alpha | Homo sapiens | Potency | n.a. | 44668.4 | nM | PMID[498403] |
NPT546 | Individual Protein | Retinoid X receptor alpha | Homo sapiens | Potency | n.a. | 50118.7 | nM | PMID[498401] |
NPT368 | Cell Line | SN12C | Homo sapiens | GI50 | n.a. | 36391.5 | nM | PMID[498404] |
NPT368 | Cell Line | SN12C | Homo sapiens | GI50 | n.a. | 24266.1 | nM | PMID[498405] |
NPT367 | Cell Line | MDA-N | Homo sapiens | GI50 | n.a. | 19054.61 | nM | PMID[498405] |
NPT367 | Cell Line | MDA-N | Homo sapiens | GI50 | n.a. | 14060.48 | nM | PMID[498404] |
NPT370 | Cell Line | NCI-H23 | Homo sapiens | GI50 | n.a. | 4497.8 | nM | PMID[498404] |
NPT369 | Cell Line | ACHN | Homo sapiens | GI50 | n.a. | 19724.23 | nM | PMID[498405] |
NPT370 | Cell Line | NCI-H23 | Homo sapiens | GI50 | n.a. | 20989.4 | nM | PMID[498405] |
NPT369 | Cell Line | ACHN | Homo sapiens | GI50 | n.a. | 55590.43 | nM | PMID[498404] |
NPT372 | Cell Line | HOP-92 | Homo sapiens | GI50 | n.a. | 59429.22 | nM | PMID[498404] |
NPT371 | Cell Line | UO-31 | Homo sapiens | GI50 | n.a. | 46451.53 | nM | PMID[498404] |
NPT371 | Cell Line | UO-31 | Homo sapiens | GI50 | n.a. | 31915.38 | nM | PMID[498405] |
NPT372 | Cell Line | HOP-92 | Homo sapiens | GI50 | n.a. | 18450.15 | nM | PMID[498405] |
NPT116 | Cell Line | HL-60 | Homo sapiens | GI50 | n.a. | 15.21 | nM | PMID[498405] |
NPT90 | Cell Line | DU-145 | Homo sapiens | GI50 | n.a. | 47097.73 | nM | PMID[498405] |
NPT116 | Cell Line | HL-60 | Homo sapiens | GI50 | n.a. | 50.0 | nM | PMID[498404] |
NPT373 | Cell Line | SK-MEL-5 | Homo sapiens | GI50 | n.a. | 1047.13 | nM | PMID[498405] |
NPT374 | Cell Line | SF-539 | Homo sapiens | GI50 | n.a. | 10739.89 | nM | PMID[498405] |
NPT90 | Cell Line | DU-145 | Homo sapiens | GI50 | n.a. | 37670.38 | nM | PMID[498404] |
NPT374 | Cell Line | SF-539 | Homo sapiens | GI50 | n.a. | 40831.94 | nM | PMID[498404] |
NPT375 | Cell Line | Malme-3M | Homo sapiens | GI50 | n.a. | 20230.19 | nM | PMID[498404] |
NPT375 | Cell Line | Malme-3M | Homo sapiens | GI50 | n.a. | 12416.52 | nM | PMID[498405] |
NPT373 | Cell Line | SK-MEL-5 | Homo sapiens | GI50 | n.a. | 331.89 | nM | PMID[498404] |
NPT376 | Cell Line | A498 | Homo sapiens | GI50 | n.a. | 45814.19 | nM | PMID[498404] |
NPT111 | Cell Line | K562 | Homo sapiens | GI50 | n.a. | 1513.56 | nM | PMID[498405] |
NPT376 | Cell Line | A498 | Homo sapiens | GI50 | n.a. | 59979.11 | nM | PMID[498405] |
NPT111 | Cell Line | K562 | Homo sapiens | GI50 | n.a. | 75.68 | nM | PMID[498404] |
NPT377 | Cell Line | OVCAR-3 | Homo sapiens | GI50 | n.a. | 352.37 | nM | PMID[498404] |
NPT112 | Cell Line | MOLT-4 | Homo sapiens | GI50 | n.a. | 109.65 | nM | PMID[498404] |
NPT377 | Cell Line | OVCAR-3 | Homo sapiens | GI50 | n.a. | 95.94 | nM | PMID[498405] |
NPT112 | Cell Line | MOLT-4 | Homo sapiens | GI50 | n.a. | 5321.08 | nM | PMID[498405] |
NPT378 | Cell Line | NCI/ADR-RES | Homo sapiens | GI50 | n.a. | 17179.08 | nM | PMID[498405] |
NPT379 | Cell Line | HOP-62 | Homo sapiens | GI50 | n.a. | 67920.36 | nM | PMID[498404] |
NPT380 | Cell Line | U-251 | Homo sapiens | GI50 | n.a. | 14288.94 | nM | PMID[498404] |
NPT380 | Cell Line | U-251 | Homo sapiens | GI50 | n.a. | 17906.06 | nM | PMID[498405] |
NPT381 | Cell Line | OVCAR-8 | Homo sapiens | GI50 | n.a. | 5610.48 | nM | PMID[498404] |
NPT381 | Cell Line | OVCAR-8 | Homo sapiens | GI50 | n.a. | 16405.9 | nM | PMID[498405] |
NPT382 | Cell Line | OVCAR-5 | Homo sapiens | GI50 | n.a. | 58344.51 | nM | PMID[498404] |
NPT382 | Cell Line | OVCAR-5 | Homo sapiens | GI50 | n.a. | 16595.87 | nM | PMID[498405] |
NPT445 | Individual Protein | Peripheral myelin protein 22 | Rattus norvegicus | Potency | n.a. | 22370.3 | nM | PMID[498401] |
NPT572 | Cell Line | DMS-273 | Homo sapiens | GI50 | n.a. | 285.1 | nM | PMID[498404] |
NPT82 | Cell Line | MDA-MB-231 | Homo sapiens | GI50 | n.a. | 16788.04 | nM | PMID[498404] |
NPT82 | Cell Line | MDA-MB-231 | Homo sapiens | GI50 | n.a. | 20183.66 | nM | PMID[498405] |
NPT383 | Cell Line | SNB-19 | Homo sapiens | GI50 | n.a. | 57809.6 | nM | PMID[498404] |
NPT383 | Cell Line | SNB-19 | Homo sapiens | GI50 | n.a. | 54575.79 | nM | PMID[498405] |
NPT384 | Cell Line | TK-10 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[498404] |
NPT385 | Cell Line | SR | Homo sapiens | GI50 | n.a. | 11885.02 | nM | PMID[498405] |
NPT384 | Cell Line | TK-10 | Homo sapiens | GI50 | n.a. | 26424.09 | nM | PMID[498405] |
NPT385 | Cell Line | SR | Homo sapiens | GI50 | n.a. | 67.92 | nM | PMID[498404] |
NPT323 | Cell Line | SW-620 | Homo sapiens | GI50 | n.a. | 1196.74 | nM | PMID[498404] |
NPT323 | Cell Line | SW-620 | Homo sapiens | GI50 | n.a. | 21827.3 | nM | PMID[498405] |
NPT573 | Cell Line | M19-MEL | Homo sapiens | GI50 | n.a. | 580.76 | nM | PMID[498404] |
NPT386 | Cell Line | KM12 | Homo sapiens | GI50 | n.a. | 19054.61 | nM | PMID[498405] |
NPT455 | Cell Line | NCI-H522 | Homo sapiens | GI50 | n.a. | 35.08 | nM | PMID[498405] |
NPT386 | Cell Line | KM12 | Homo sapiens | GI50 | n.a. | 1066.6 | nM | PMID[498404] |
NPT455 | Cell Line | NCI-H522 | Homo sapiens | GI50 | n.a. | 73.11 | nM | PMID[498404] |
NPT387 | Cell Line | M14 | Homo sapiens | GI50 | n.a. | 17258.38 | nM | PMID[498405] |
NPT574 | Cell Line | XF498 | Homo sapiens | GI50 | n.a. | 4477.13 | nM | PMID[498404] |
NPT445 | Individual Protein | Peripheral myelin protein 22 | Rattus norvegicus | Potency | n.a. | 1438.2 | nM | PMID[498401] |
NPT387 | Cell Line | M14 | Homo sapiens | GI50 | n.a. | 20606.3 | nM | PMID[498404] |
NPT388 | Cell Line | NCI-H322M | Homo sapiens | GI50 | n.a. | 28313.92 | nM | PMID[498405] |
NPT389 | Cell Line | RPMI-8226 | Homo sapiens | GI50 | n.a. | 13899.53 | nM | PMID[498405] |
NPT388 | Cell Line | NCI-H322M | Homo sapiens | GI50 | n.a. | 58479.01 | nM | PMID[498404] |
NPT389 | Cell Line | RPMI-8226 | Homo sapiens | GI50 | n.a. | 244.34 | nM | PMID[498404] |
NPT390 | Cell Line | LOX IMVI | Homo sapiens | GI50 | n.a. | 5407.54 | nM | PMID[498404] |
NPT456 | Cell Line | OVCAR-4 | Homo sapiens | GI50 | n.a. | 14223.29 | nM | PMID[498405] |
NPT390 | Cell Line | LOX IMVI | Homo sapiens | GI50 | n.a. | 22698.65 | nM | PMID[498405] |
NPT456 | Cell Line | OVCAR-4 | Homo sapiens | GI50 | n.a. | 155.96 | nM | PMID[498404] |
NPT457 | Cell Line | BT-549 | Homo sapiens | GI50 | n.a. | 17218.69 | nM | PMID[498404] |
NPT457 | Cell Line | BT-549 | Homo sapiens | GI50 | n.a. | 14223.29 | nM | PMID[498405] |
NPT147 | Cell Line | SK-MEL-2 | Homo sapiens | GI50 | n.a. | 57016.43 | nM | PMID[498404] |
NPT575 | Cell Line | KM-20L2 | Homo sapiens | GI50 | n.a. | 1640.59 | nM | PMID[498404] |
NPT147 | Cell Line | SK-MEL-2 | Homo sapiens | GI50 | n.a. | 17021.59 | nM | PMID[498405] |
NPT391 | Cell Line | HCC 2998 | Homo sapiens | GI50 | n.a. | 16749.43 | nM | PMID[498405] |
NPT81 | Cell Line | A549 | Homo sapiens | GI50 | n.a. | 3515.6 | nM | PMID[498404] |
NPT81 | Cell Line | A549 | Homo sapiens | GI50 | n.a. | 19678.86 | nM | PMID[498405] |
NPT391 | Cell Line | HCC 2998 | Homo sapiens | GI50 | n.a. | 29308.93 | nM | PMID[498404] |
NPT392 | Cell Line | SNB-75 | Homo sapiens | GI50 | n.a. | 28054.34 | nM | PMID[498404] |
NPT392 | Cell Line | SNB-75 | Homo sapiens | GI50 | n.a. | 35974.93 | nM | PMID[498405] |
NPT148 | Cell Line | HCT-15 | Homo sapiens | GI50 | n.a. | 47973.34 | nM | PMID[498404] |
NPT148 | Cell Line | HCT-15 | Homo sapiens | GI50 | n.a. | 13458.6 | nM | PMID[498405] |
NPT393 | Cell Line | HCT-116 | Homo sapiens | GI50 | n.a. | 59.7 | nM | PMID[498404] |
NPT393 | Cell Line | HCT-116 | Homo sapiens | GI50 | n.a. | 23067.47 | nM | PMID[498405] |
NPT395 | Cell Line | SF-268 | Homo sapiens | GI50 | n.a. | 42657.95 | nM | PMID[498404] |
NPT395 | Cell Line | SF-268 | Homo sapiens | GI50 | n.a. | 16069.41 | nM | PMID[498405] |
NPT394 | Cell Line | EKVX | Homo sapiens | GI50 | n.a. | 73451.39 | nM | PMID[498404] |
NPT394 | Cell Line | EKVX | Homo sapiens | GI50 | n.a. | 18535.32 | nM | PMID[498405] |
NPT306 | Cell Line | PC-3 | Homo sapiens | GI50 | n.a. | 24378.11 | nM | PMID[498404] |
NPT83 | Cell Line | MCF7 | Homo sapiens | GI50 | n.a. | 17741.89 | nM | PMID[498404] |
NPT306 | Cell Line | PC-3 | Homo sapiens | GI50 | n.a. | 941.89 | nM | PMID[498405] |
NPT83 | Cell Line | MCF7 | Homo sapiens | GI50 | n.a. | 20796.97 | nM | PMID[498405] |
NPT146 | Cell Line | SK-OV-3 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[498404] |
NPT731 | Cell Line | LXFL 529 | Homo sapiens | GI50 | n.a. | 1981.53 | nM | PMID[498404] |
NPT576 | Cell Line | DMS-114 | Homo sapiens | GI50 | n.a. | 124.45 | nM | PMID[498404] |
NPT146 | Cell Line | SK-OV-3 | Homo sapiens | GI50 | n.a. | 31841.98 | nM | PMID[498405] |
NPT396 | Cell Line | T47D | Homo sapiens | GI50 | n.a. | 26242.19 | nM | PMID[498405] |
NPT397 | Cell Line | NCI-H460 | Homo sapiens | GI50 | n.a. | 324.34 | nM | PMID[498404] |
NPT396 | Cell Line | T47D | Homo sapiens | GI50 | n.a. | 18281.0 | nM | PMID[498404] |
NPT397 | Cell Line | NCI-H460 | Homo sapiens | GI50 | n.a. | 1425.61 | nM | PMID[498405] |
NPT398 | Cell Line | UACC-62 | Homo sapiens | GI50 | n.a. | 3523.71 | nM | PMID[498405] |
NPT308 | Cell Line | CAKI-1 | Homo sapiens | GI50 | n.a. | 61517.69 | nM | PMID[498404] |
NPT308 | Cell Line | CAKI-1 | Homo sapiens | GI50 | n.a. | 21134.89 | nM | PMID[498405] |
NPT398 | Cell Line | UACC-62 | Homo sapiens | GI50 | n.a. | 2301.44 | nM | PMID[498404] |
NPT400 | Cell Line | MDA-MB-435 | Homo sapiens | GI50 | n.a. | 21086.28 | nM | PMID[498405] |
NPT399 | Cell Line | SF-295 | Homo sapiens | GI50 | n.a. | 20989.4 | nM | PMID[498405] |
NPT400 | Cell Line | MDA-MB-435 | Homo sapiens | GI50 | n.a. | 8035.26 | nM | PMID[498404] |
NPT458 | Cell Line | IGROV-1 | Homo sapiens | GI50 | n.a. | 89949.76 | nM | PMID[498404] |
NPT458 | Cell Line | IGROV-1 | Homo sapiens | GI50 | n.a. | 354.81 | nM | PMID[498405] |
NPT399 | Cell Line | SF-295 | Homo sapiens | GI50 | n.a. | 28641.78 | nM | PMID[498404] |
NPT484 | Individual Protein | Luciferin 4-monooxygenase | Photinus pyralis | Potency | n.a. | 4053.3 | nM | PMID[498401] |
NPT402 | Cell Line | Hs-578T | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[498404] |
NPT577 | Cell Line | RXF 631 | Homo sapiens | GI50 | n.a. | 42169.65 | nM | PMID[498404] |
NPT401 | Cell Line | 786-0 | Homo sapiens | GI50 | n.a. | 35156.04 | nM | PMID[498404] |
NPT402 | Cell Line | Hs-578T | Homo sapiens | GI50 | n.a. | 44977.99 | nM | PMID[498405] |
NPT401 | Cell Line | 786-0 | Homo sapiens | GI50 | n.a. | 17298.16 | nM | PMID[498405] |
NPT578 | Cell Line | SNB-78 | Homo sapiens | GI50 | n.a. | 75509.22 | nM | PMID[498404] |
NPT403 | Cell Line | UACC-257 | Homo sapiens | GI50 | n.a. | 4064.43 | nM | PMID[498404] |
NPT403 | Cell Line | UACC-257 | Homo sapiens | GI50 | n.a. | 28444.61 | nM | PMID[498405] |
NPT579 | Cell Line | DLD-1 | Homo sapiens | GI50 | n.a. | 2588.21 | nM | PMID[498404] |
NPT404 | Cell Line | CCRF-CEM | Homo sapiens | GI50 | n.a. | 77.45 | nM | PMID[498404] |
NPT404 | Cell Line | CCRF-CEM | Homo sapiens | GI50 | n.a. | 30.97 | nM | PMID[498405] |
NPT405 | Cell Line | NCI-H226 | Homo sapiens | GI50 | n.a. | 78342.96 | nM | PMID[498404] |
NPT139 | Cell Line | HT-29 | Homo sapiens | GI50 | n.a. | 289.73 | nM | PMID[498405] |
NPT405 | Cell Line | NCI-H226 | Homo sapiens | GI50 | n.a. | 38370.72 | nM | PMID[498405] |
NPT139 | Cell Line | HT-29 | Homo sapiens | GI50 | n.a. | 112.2 | nM | PMID[498404] |
NPT170 | Cell Line | SK-MEL-28 | Homo sapiens | GI50 | n.a. | 12971.79 | nM | PMID[498404] |
NPT170 | Cell Line | SK-MEL-28 | Homo sapiens | GI50 | n.a. | 23823.19 | nM | PMID[498405] |
NPT406 | Cell Line | RXF 393 | Homo sapiens | GI50 | n.a. | 38547.84 | nM | PMID[498404] |
NPT407 | Cell Line | COLO 205 | Homo sapiens | GI50 | n.a. | 37.5 | nM | PMID[498404] |
NPT406 | Cell Line | RXF 393 | Homo sapiens | GI50 | n.a. | 16634.13 | nM | PMID[498405] |
NPT407 | Cell Line | COLO 205 | Homo sapiens | GI50 | n.a. | 14689.26 | nM | PMID[498405] |
NPT732 | Cell Line | HOP-18 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[498404] |
NPT10 | Individual Protein | Geminin | Homo sapiens | Potency | n.a. | 21136.0 | nM | PMID[498401] |
NPT163 | Individual Protein | Nuclear factor NF-kappa-B p105 subunit | Homo sapiens | Potency | n.a. | 31622.8 | nM | PMID[498401] |
NPT100 | Individual Protein | Glutaminase kidney isoform, mitochondrial | Homo sapiens | Potency | n.a. | 19952.6 | nM | PMID[498401] |
NPT477 | Individual Protein | DNA dC->dU-editing enzyme APOBEC-3G | Homo sapiens | Potency | n.a. | 1122.0 | nM | PMID[498400] |
NPT100 | Individual Protein | Glutaminase kidney isoform, mitochondrial | Homo sapiens | Potency | n.a. | 35481.3 | nM | PMID[498400] |
NPT10 | Individual Protein | Geminin | Homo sapiens | Potency | n.a. | 1333.6 | nM | PMID[498401] |
NPT10 | Individual Protein | Geminin | Homo sapiens | Potency | n.a. | 398.1 | nM | PMID[498400] |
NPT478 | Individual Protein | Ataxin-2 | Homo sapiens | Potency | n.a. | 2511.9 | nM | PMID[498400] |
NPT101 | Individual Protein | Glucagon-like peptide 1 receptor | Homo sapiens | Potency | n.a. | 28183.8 | nM | PMID[498400] |
NPT158 | Individual Protein | Nuclear receptor subfamily 1 group I member 2 | Rattus norvegicus | Potency | n.a. | 79432.8 | nM | PMID[498401] |
NPT159 | Individual Protein | Aberrant vpr protein | Human immunodeficiency virus 1 | Potency | n.a. | 3162.3 | nM | PMID[498400] |
NPT102 | Individual Protein | Interleukin-8 | Homo sapiens | Potency | n.a. | 74978.0 | nM | PMID[498401] |
NPT1853 | Individual Protein | Putative uncharacterized protein | Trypanosoma brucei brucei (strain 927/4 GUTat10.1) | Potency | n.a. | 35481.3 | nM | PMID[498401] |
NPT1853 | Individual Protein | Putative uncharacterized protein | Trypanosoma brucei brucei (strain 927/4 GUTat10.1) | Potency | n.a. | 4466.8 | nM | PMID[498400] |
NPT103 | Individual Protein | Nuclear receptor ROR-gamma | Homo sapiens | Potency | n.a. | 5308.0 | nM | PMID[498401] |
NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 133.4 | nM | PMID[498409] |
NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 145.8 | nM | PMID[498402] |
NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 130.0 | nM | PMID[498400] |
NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 9.2 | nM | PMID[498400] |
NPT160 | Individual Protein | TAR DNA-binding protein 43 | Homo sapiens | Potency | n.a. | 3981.1 | nM | PMID[498400] |
NPT444 | Individual Protein | Ubiquitin carboxyl-terminal hydrolase 1 | Homo sapiens | Potency | n.a. | 44668.4 | nM | PMID[498400] |
NPT152 | Individual Protein | Nuclear factor erythroid 2-related factor 2 | Homo sapiens | Potency | n.a. | 27306.0 | nM | PMID[498403] |
NPT152 | Individual Protein | Nuclear factor erythroid 2-related factor 2 | Homo sapiens | Potency | n.a. | 42163.2 | nM | PMID[498401] |
NPT2882 | Individual Protein | Gamma-butyrobetaine dioxygenase | Homo sapiens | IC50 | = | 5800.0 | nM | PMID[498411] |
NPT2882 | Individual Protein | Gamma-butyrobetaine dioxygenase | Homo sapiens | IC50 | = | 7900.0 | nM | PMID[498411] |
NPT2882 | Individual Protein | Gamma-butyrobetaine dioxygenase | Homo sapiens | IC50 | = | 14000.0 | nM | PMID[498411] |
NPT2882 | Individual Protein | Gamma-butyrobetaine dioxygenase | Homo sapiens | IC50 | = | 34000.0 | nM | PMID[498411] |
NPT2882 | Individual Protein | Gamma-butyrobetaine dioxygenase | Homo sapiens | IC50 | = | 56000.0 | nM | PMID[498411] |
NPT2882 | Individual Protein | Gamma-butyrobetaine dioxygenase | Homo sapiens | Kd | = | 59000.0 | nM | PMID[498411] |
NPT2882 | Individual Protein | Gamma-butyrobetaine dioxygenase | Homo sapiens | Kd | = | 35000.0 | nM | PMID[498411] |
NPT165 | Cell Line | HeLa | Homo sapiens | IC50 | = | 2429100.0 | nM | PMID[498413] |
NPT5 | Individual Protein | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | Homo sapiens | IC50 | = | 550.0 | nM | PMID[498414] |
NPT5731 | Individual Protein | Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 | Homo sapiens | Inhibition | > | 50.0 | % | PMID[498414] |
NPT5 | Individual Protein | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | Homo sapiens | Inhibition | > | 50.0 | % | PMID[498414] |
NPT5731 | Individual Protein | Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 | Homo sapiens | IC50 | = | 1100.0 | nM | PMID[498414] |
NPT2266 | Individual Protein | Fructose-1,6-bisphosphatase | Homo sapiens | IC50 | = | 2290.0 | nM | PMID[498421] |
NPT153 | Individual Protein | Androgen Receptor | Homo sapiens | Potency | n.a. | 6080.1 | nM | PubChem BioAssay data set |
NPT153 | Individual Protein | Androgen Receptor | Homo sapiens | Potency | n.a. | 169.8 | nM | PubChem BioAssay data set |
NPT153 | Individual Protein | Androgen Receptor | Homo sapiens | Potency | n.a. | 26832.5 | nM | PubChem BioAssay data set |
NPT153 | Individual Protein | Androgen Receptor | Homo sapiens | Potency | n.a. | 9770 | nM | PubChem BioAssay data set |
NPT153 | Individual Protein | Androgen Receptor | Homo sapiens | Potency | n.a. | 1.7 | nM | PubChem BioAssay data set |
NPT153 | Individual Protein | Androgen Receptor | Homo sapiens | Potency | n.a. | 61.1 | nM | PubChem BioAssay data set |
NPT152 | Individual Protein | Nuclear factor erythroid 2-related factor 2 | Homo sapiens | Potency | n.a. | 13685.4 | nM | PubChem BioAssay data set |
NPT152 | Individual Protein | Nuclear factor erythroid 2-related factor 2 | Homo sapiens | Potency | n.a. | 75864.4 | nM | PubChem BioAssay data set |
NPT152 | Individual Protein | Nuclear factor erythroid 2-related factor 2 | Homo sapiens | Potency | n.a. | 13332.2 | nM | PubChem BioAssay data set |
NPT106 | Individual Protein | Peroxisome proliferator-activated receptor delta | Homo sapiens | Potency | n.a. | 76.5 | nM | PubChem BioAssay data set |
NPT106 | Individual Protein | Peroxisome proliferator-activated receptor delta | Homo sapiens | Potency | n.a. | 841.2 | nM | PubChem BioAssay data set |
NPT153 | Individual Protein | Androgen Receptor | Homo sapiens | Potency | n.a. | 4771.6 | nM | PubChem BioAssay data set |
NPT153 | Individual Protein | Androgen Receptor | Homo sapiens | Potency | n.a. | 8588.4 | nM | PubChem BioAssay data set |
NPT162 | Individual Protein | Heat shock protein beta-1 | Homo sapiens | Potency | n.a. | 105.9 | nM | PubChem BioAssay data set |
NPT162 | Individual Protein | Heat shock protein beta-1 | Homo sapiens | Potency | n.a. | 24.5 | nM | PubChem BioAssay data set |
NPT162 | Individual Protein | Heat shock protein beta-1 | Homo sapiens | Potency | n.a. | 60.8 | nM | PubChem BioAssay data set |
NPT106 | Individual Protein | Peroxisome proliferator-activated receptor delta | Homo sapiens | Potency | n.a. | 121.3 | nM | PubChem BioAssay data set |
NPT106 | Individual Protein | Peroxisome proliferator-activated receptor delta | Homo sapiens | Potency | n.a. | 237.1 | nM | PubChem BioAssay data set |
NPT106 | Individual Protein | Peroxisome proliferator-activated receptor delta | Homo sapiens | Potency | n.a. | 17.4 | nM | PubChem BioAssay data set |
NPT163 | Individual Protein | Nuclear factor NF-kappa-B p105 subunit | Homo sapiens | Potency | n.a. | 379 | nM | PubChem BioAssay data set |
NPT163 | Individual Protein | Nuclear factor NF-kappa-B p105 subunit | Homo sapiens | Potency | n.a. | 109.6 | nM | PubChem BioAssay data set |
NPT163 | Individual Protein | Nuclear factor NF-kappa-B p105 subunit | Homo sapiens | Potency | n.a. | 136.1 | nM | PubChem BioAssay data set |
NPT24 | Organism | Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | IC50 | = | 0.76 | n.a. | PMID[498398] |
NPT2 | Others | Unspecified | Selectivity ratio | = | 45.0 | n.a. | PMID[498399] | |
NPT2 | Others | Unspecified | Potency | = | 5011.9 | nM | PMID[498402] | |
NPT536 | Uncleic Acid | microRNA 21 | Homo sapiens | Potency | = | 7362.1 | nM | PMID[498400] |
NPT93 | Individual Protein | Survival motor neuron protein | Homo sapiens | Potency | = | 35481.3 | nM | PMID[498401] |
NPT2 | Others | Unspecified | IC50 | = | 223.0 | nM | PMID[498400] | |
NPT94 | Individual Protein | Aldehyde dehydrogenase 1A1 | Homo sapiens | Potency | = | 125.9 | nM | PMID[498401] |
NPT94 | Individual Protein | Aldehyde dehydrogenase 1A1 | Homo sapiens | Potency | = | 501.2 | nM | PMID[498400] |
NPT94 | Individual Protein | Aldehyde dehydrogenase 1A1 | Homo sapiens | Potency | = | 79.4 | nM | PMID[498402] |
NPT2 | Others | Unspecified | Potency | = | 20596.2 | nM | PMID[498400] | |
NPT792 | Individual Protein | Arachidonate 15-lipoxygenase | Homo sapiens | Potency | = | 125.9 | nM | PMID[498401] |
NPT2 | Others | Unspecified | Potency | = | 12589.3 | nM | PMID[498401] | |
NPT714 | Individual Protein | Fructose-bisphosphate aldolase A | Oryctolagus cuniculus | Potency | = | 63095.7 | nM | PMID[498400] |
NPT197 | Protein-Protein Interaction | Menin/Histone-lysine N-methyltransferase MLL | Homo sapiens | Potency | = | 22387.2 | nM | PMID[498402] |
NPT864 | Individual Protein | Lethal(3)malignant brain tumor-like protein 1 | Homo sapiens | Potency | = | 2818.4 | nM | PMID[498400] |
NPT2 | Others | Unspecified | Potency | = | 19952.6 | nM | PMID[498401] | |
NPT2 | Others | Unspecified | Potency | = | 35481.3 | nM | PMID[498402] | |
NPT2 | Others | Unspecified | Potency | n.a. | 631.0 | nM | PMID[498400] | |
NPT533 | Protein-Protein Interaction | Runt-related transcription factor 1/Core-binding factor subunit beta | Homo sapiens | Potency | n.a. | 12589.3 | nM | PMID[498400] |
NPT2 | Others | Unspecified | AC50 | = | 3400.0 | nM | PMID[498400] | |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | Potency | n.a. | 756.9 | nM | PMID[498401] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | Potency | n.a. | 329.4 | nM | PMID[498400] |
NPT98 | Individual Protein | HERG | Homo sapiens | Potency | n.a. | 44668.4 | nM | PMID[498401] |
NPT2 | Others | Unspecified | Potency | n.a. | 2238.7 | nM | PMID[498400] | |
NPT99 | Individual Protein | Peroxisome proliferator-activated receptor gamma | Homo sapiens | Potency | n.a. | 31622.8 | nM | PMID[498403] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | Potency | n.a. | 414.7 | nM | PMID[498400] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | Potency | n.a. | 849.2 | nM | PMID[498401] |
NPT918 | Individual Protein | Heat shock protein HSP 90-alpha | Homo sapiens | AC50 | = | 7741.0 | nM | PMID[498400] |
NPT919 | Individual Protein | HSP90 | Plasmodium falciparum 3D7 | AC50 | = | 3957.0 | nM | PMID[498400] |
NPT2 | Others | Unspecified | Potency | n.a. | 2557.5 | nM | PMID[498401] | |
NPT2 | Others | Unspecified | Potency | n.a. | 28183.8 | nM | PMID[498400] | |
NPT2 | Others | Unspecified | Potency | n.a. | 33807.8 | nM | PMID[498400] | |
NPT2 | Others | Unspecified | Potency | n.a. | 23710.1 | nM | PMID[498401] | |
NPT2 | Others | Unspecified | Potency | n.a. | 16360.1 | nM | PMID[498400] | |
NPT529 | Organism | Rhizoctonia solani | Rhizoctonia solani | EC50 | = | 0.9 | ug.mL-1 | PMID[498406] |
NPT529 | Organism | Rhizoctonia solani | Rhizoctonia solani | Activity | = | 42.14 | % | PMID[498407] |
NPT5414 | Organism | Mycosphaerella nawae | Mycosphaerella nawae | EC50 | = | 26.8 | ug.mL-1 | PMID[498408] |
NPT5414 | Organism | Mycosphaerella nawae | Mycosphaerella nawae | EC50 | = | 13.8 | ug.mL-1 | PMID[498408] |
NPT2 | Others | Unspecified | Potency | n.a. | 14.6 | nM | PMID[498400] | |
NPT861 | Individual Protein | Isocitrate dehydrogenase [NADP] cytoplasmic | Homo sapiens | Potency | n.a. | 5.8 | nM | PMID[498400] |
NPT920 | Individual Protein | Alpha-synuclein | Homo sapiens | Potency | n.a. | 5011.9 | nM | PMID[498400] |
NPT72 | Individual Protein | Solute carrier organic anion transporter family member 1B3 | Homo sapiens | Inhibition | = | 99.01 | % | PMID[498410] |
NPT73 | Individual Protein | Solute carrier organic anion transporter family member 1B1 | Homo sapiens | Inhibition | = | 104.36 | % | PMID[498410] |
NPT2 | Others | Unspecified | Potency | n.a. | 1122.0 | nM | PMID[498402] | |
NPT610 | Others | Molecular identity unknown | Potency | n.a. | 70794.6 | nM | PMID[498403] | |
NPT2 | Others | Unspecified | Potency | n.a. | 3548.1 | nM | PMID[498400] | |
NPT2 | Others | Unspecified | Potency | n.a. | 25118.9 | nM | PMID[498409] | |
NPT610 | Others | Molecular identity unknown | Potency | n.a. | 31622.8 | nM | PMID[498401] | |
NPT831 | Individual Protein | Serine/threonine-protein kinase PLK1 | Homo sapiens | Potency | n.a. | 335.9 | nM | PMID[498400] |
NPT610 | Others | Molecular identity unknown | Potency | n.a. | 33491.5 | nM | PMID[498401] | |
NPT2 | Others | Unspecified | Potency | n.a. | 22387.2 | nM | PMID[498402] | |
NPT2 | Others | Unspecified | Potency | n.a. | 66.2 | nM | PMID[498409] | |
NPT2 | Others | Unspecified | IC50 | n.a. | 20000.0 | nM | PMID[498412] | |
NPT2 | Others | Unspecified | AC50 | n.a. | 12589.3 | nM | PMID[498412] | |
NPT2 | Others | Unspecified | IC50 | n.a. | 10000.0 | nM | PMID[498412] | |
NPT2 | Others | Unspecified | IC50 | n.a. | 33330.0 | nM | PMID[498412] | |
NPT2 | Others | Unspecified | Ac50 | n.a. | 12.59 | uM | PMID[498412] | |
NPT2 | Others | Unspecified | EC50 | = | 106.0 | nM | PMID[498400] | |
NPT2 | Others | Unspecified | Ac50 | n.a. | 1.259 | uM | PMID[498412] | |
NPT2 | Others | Unspecified | IC50 | n.a. | 40000.0 | nM | PMID[498412] | |
NPT2 | Others | Unspecified | AC50 | n.a. | 1258.9 | nM | PMID[498412] | |
NPT1019 | Organism | Trichomonas vaginalis | Trichomonas vaginalis | MIC | = | 12900.0 | nM | PMID[498413] |
NPT27 | Others | Unspecified | IC50 | = | 8391600.0 | nM | PMID[498413] | |
NPT2 | Others | Unspecified | Selectivity Index | = | 188.0 | n.a. | PMID[498413] | |
NPT1019 | Organism | Trichomonas vaginalis | Trichomonas vaginalis | Ratio | = | 16.0 | n.a. | PMID[498413] |
NPT1019 | Organism | Trichomonas vaginalis | Trichomonas vaginalis | Activity | = | 15.0 | mm2 | PMID[498413] |
NPT1019 | Organism | Trichomonas vaginalis | Trichomonas vaginalis | Activity | = | 4.45 | mm2 | PMID[498413] |
NPT1019 | Organism | Trichomonas vaginalis | Trichomonas vaginalis | Activity | = | 0.3 | g | PMID[498413] |
NPT2 | Others | Unspecified | MEC | = | 0.01 | % | PMID[498413] | |
NPT20 | Organism | Candida albicans | Candida albicans | MIC | = | 6500.0 | nM | PMID[498413] |
NPT85 | Organism | Filobasidiella neoformans | Cryptococcus neoformans | MIC | = | 3200.0 | nM | PMID[498413] |
NPT1155 | Organism | Sporothrix schenckii | Sporothrix schenckii | MIC | = | 51800.0 | nM | PMID[498413] |
NPT330 | Organism | Trichophyton mentagrophytes | Trichophyton mentagrophytes | MIC | = | 6500.0 | nM | PMID[498413] |
NPT188 | Organism | Candida parapsilosis | Candida parapsilosis | MIC | = | 51800.0 | nM | PMID[498413] |
NPT25805 | ORGANISM | Phytophthora litchii | Phytophthora litchii | IC50 | = | 4600.0 | nM | PMID[498415] |
NPT2781 | Organism | Fusarium moniliforme | Gibberella moniliformis | IC50 | = | 1700.0 | nM | PMID[498415] |
NPT26384 | SINGLE PROTEIN | Lysyl oxidase | Homo sapiens | IC50 | = | 1040.0 | nM | PMID[498416] |
NPT26385 | SINGLE PROTEIN | Lysyl oxidase homolog 2 | Homo sapiens | IC50 | = | 170.0 | nM | PMID[498416] |
NPT26386 | SINGLE PROTEIN | Lysyl oxidase homolog 3 | Homo sapiens | IC50 | = | 110.0 | nM | PMID[498416] |
NPT26387 | SINGLE PROTEIN | Lysyl oxidase homolog 4 | Homo sapiens | IC50 | = | 180.0 | nM | PMID[498416] |
NPT26384 | SINGLE PROTEIN | Lysyl oxidase | Homo sapiens | Inhibition | <= | 40.0 | % | PMID[498416] |
NPT26385 | SINGLE PROTEIN | Lysyl oxidase homolog 2 | Homo sapiens | Inhibition | <= | 40.0 | % | PMID[498416] |
NPT26386 | SINGLE PROTEIN | Lysyl oxidase homolog 3 | Homo sapiens | Inhibition | <= | 40.0 | % | PMID[498416] |
NPT26387 | SINGLE PROTEIN | Lysyl oxidase homolog 4 | Homo sapiens | Inhibition | <= | 40.0 | % | PMID[498416] |
NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | 22.44 | % | PMID[498417] |
NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | Hit score | = | 0.2497 | n.a. | PMID[498418] |
NPT20556 | SINGLE PROTEIN | Replicase polyprotein 1ab | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | 100.04 | % | PMID[498419] |
NPT20556 | SINGLE PROTEIN | Replicase polyprotein 1ab | Severe acute respiratory syndrome coronavirus 2 | IC50 | = | 50.0 | nM | PMID[498419] |
NPT22753 | SINGLE PROTEIN | Replicase polyprotein 1ab | Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC) | IC50 | > | 10000.0 | nM | PMID[498419] |
NPT22753 | SINGLE PROTEIN | Replicase polyprotein 1ab | Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC) | Inhibition | = | 48.0 | % | PMID[498419] |
NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | 0.71 | % | PMID[498420] |
NPT2 | Others | Unspecified | Potency | n.a. | 153.6 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 24541.2 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 38.9 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 76.5 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 27158.8 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 188.3 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 26832.5 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 2138.2 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 11883.2 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 12197.2 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 213.8 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 21689.9 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 108.1 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 60261.3 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 298.5 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 12299.8 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 30.9 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 841.2 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 133.3 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 21.7 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 6080.1 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 9550.8 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 50118.7 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 44668.4 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 334.9 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 149.6 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 30202.2 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 54.5 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 19.5 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 121.3 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 392.9 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 85.9 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 269.2 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 60801.1 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 18833.6 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 27306 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 13332.2 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 54941 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 6822 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 3020.2 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 94.4 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 15.4 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 18832.2 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 1198.6 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 13685.4 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 23914.5 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 21872.4 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 6682.4 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 68589.6 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 535.4 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 34.7 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 237.1 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 21573 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 26917.7 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 43.6 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 12131.4 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 107.2 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 105.9 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 19.3 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 1693 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 61644.8 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 6007 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 1096.2 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 67614.3 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 943.9 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 47.3 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 34376.2 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 239.9 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 47.9 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 24.3 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 167.8 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 21.9 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 27.5 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 29849.3 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 75.9 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 134.9 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 27.2 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 19056.3 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 29847 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 54482.7 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 483 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 674 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 173.7 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 9520.5 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 5494.1 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 271.6 | nM | PubChem BioAssay data set | |
NPT74 | Individual Protein | Proto-oncogene c-JUN | Homo sapiens | Potency | n.a. | 239.1 | nM | PubChem BioAssay data set |
NPT74 | Individual Protein | Proto-oncogene c-JUN | Homo sapiens | Potency | n.a. | 154.8 | nM | PubChem BioAssay data set |
NPT2 | Others | Unspecified | Potency | n.a. | 106.8 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 2187.2 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 120.2 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 268.3 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 691.7 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 682.2 | nM | PubChem BioAssay data set | |
NPT74 | Individual Protein | Proto-oncogene c-JUN | Homo sapiens | Potency | n.a. | 242.1 | nM | PubChem BioAssay data set |
NPT2 | Others | Unspecified | Potency | n.a. | 152.7 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 306.4 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 266 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 119.9 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 33887.4 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 421.6 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 194.9 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 432.8 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 343.8 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 85.1 | 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.
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 NPC309367 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC309367 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
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.