Structure

Physi-Chem Properties

Molecular Weight:  103.06
Volume:  103.681
LogP:  -2.926
LogD:  -1.383
LogS:  0.681
# Rotatable Bonds:  3
TPSA:  63.32
# H-Bond Aceptor:  3
# H-Bond Donor:  3
# Rings:  0
# Heavy Atoms:  3

MedChem Properties

QED Drug-Likeness Score:  0.52
Synthetic Accessibility Score:  1.847
Fsp3:  0.75
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -6.05
MDCK Permeability:  0.004430888220667839
Pgp-inhibitor:  0.004
Pgp-substrate:  0.004
Human Intestinal Absorption (HIA):  0.036
20% Bioavailability (F20%):  0.002
30% Bioavailability (F30%):  0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.517
Plasma Protein Binding (PPB):  7.648903846740723%
Volume Distribution (VD):  0.584
Pgp-substrate:  86.76426696777344%

ADMET: Metabolism

CYP1A2-inhibitor:  0.011
CYP1A2-substrate:  0.076
CYP2C19-inhibitor:  0.02
CYP2C19-substrate:  0.057
CYP2C9-inhibitor:  0.007
CYP2C9-substrate:  0.621
CYP2D6-inhibitor:  0.007
CYP2D6-substrate:  0.302
CYP3A4-inhibitor:  0.007
CYP3A4-substrate:  0.041

ADMET: Excretion

Clearance (CL):  5.269
Half-life (T1/2):  0.725

ADMET: Toxicity

hERG Blockers:  0.016
Human Hepatotoxicity (H-HT):  0.147
Drug-inuced Liver Injury (DILI):  0.018
AMES Toxicity:  0.151
Rat Oral Acute Toxicity:  0.157
Maximum Recommended Daily Dose:  0.029
Skin Sensitization:  0.261
Carcinogencity:  0.12
Eye Corrosion:  0.403
Eye Irritation:  0.403
Respiratory Toxicity:  0.341

Download Data

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

  Natural Product: NPC18188

Natural Product ID:  NPC18188
Common Name*:   Gamma-Aminobutyric Acid
IUPAC Name:   4-aminobutanoic acid
Synonyms:   Aminobutyric acid; Gamma-Aminobutyric Acid
Standard InCHIKey:  BTCSSZJGUNDROE-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
SMILES:  C(CC(=O)O)CN
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL96
PubChem CID:   119
6992099
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000264] Organic acids and derivatives
      • [CHEMONTID:0000265] Carboxylic acids and derivatives
        • [CHEMONTID:0000013] Amino acids, peptides, and analogues
          • [CHEMONTID:0000347] Amino acids and derivatives
            • [CHEMONTID:0001880] Gamma amino acids and derivatives

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

  Species Source

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

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

  NP Quantity Composition/Concentration

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

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

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1399 Individual Protein Gamma-amino-N-butyrate transaminase Sus scrofa Km = 2500000.0 nM PMID[480576]
NPT1399 Individual Protein Gamma-amino-N-butyrate transaminase Sus scrofa Km = 2400000.0 nM PMID[480577]
NPT1399 Individual Protein Gamma-amino-N-butyrate transaminase Sus scrofa k cat = 49.0 min-1 PMID[480577]
NPT1400 Cell Line Cerebellar granule neurones "" Inhibition = 37.0 % PMID[480586]
NPT1400 Cell Line Cerebellar granule neurones "" Inhibition = 0.0 % PMID[480586]
NPT1400 Cell Line Cerebellar granule neurones "" Inhibition = 70.0 % PMID[480586]
NPT1400 Cell Line Cerebellar granule neurones "" Inhibition = 60.0 % PMID[480586]
NPT1399 Individual Protein Gamma-amino-N-butyrate transaminase Sus scrofa Km = 1300000.0 nM PMID[480587]
NPT1402 Individual Protein GABA receptor alpha-2 subunit Rattus norvegicus IC50 = 22.0 nM PMID[480591]
NPT1404 Individual Protein GABA receptor gamma-1 subunit Rattus norvegicus IC50 = 33.0 nM PMID[480609]
NPT1008 Individual Protein GABA receptor rho-1 subunit Homo sapiens EC50 = 1190.0 nM PMID[480620]
NPT1406 Individual Protein GABA receptor alpha-1 subunit Homo sapiens logEC50 = 1.5 n.a. PMID[480621]
NPT1008 Individual Protein GABA receptor rho-1 subunit Homo sapiens EC50 = 800.0 nM PMID[480625]
NPT1407 Individual Protein GABA-B receptor 1 Homo sapiens EC50 = 1700.0 nM PMID[480625]
NPT1409 Individual Protein GABA receptor alpha-6 subunit Rattus norvegicus EC = 20.0 n.a. PMID[480626]
NPT1411 Individual Protein GABA receptor alpha-3 subunit Rattus norvegicus EC = 22.0 n.a. PMID[480626]
NPT1412 Individual Protein GABA receptor alpha-4 subunit Rattus norvegicus EC = 25.0 n.a. PMID[480626]
NPT1410 Individual Protein GABA receptor alpha-1 subunit Rattus norvegicus EC50 = 10000.0 nM PMID[480626]
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 5623.4 nM PMID[480632]
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 7.9 nM PMID[480633]
NPT1038 Individual Protein Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 79.4 nM PMID[480634]
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 31622.8 nM PMID[480635]
NPT46 Individual Protein Thyroid hormone receptor beta-1 Homo sapiens Potency = 19952.6 nM PMID[480636]
NPT1415 Individual Protein Heat shock factor protein 1 Mus musculus EC50 > 195000.0 nM PMID[480633]
NPT442 Individual Protein Ferritin light chain Equus caballus Potency = 316.2 nM PMID[480633]
NPT58 Individual Protein Bloom syndrome protein Homo sapiens Potency = 3.5 nM PMID[480636]
NPT1416 Individual Protein Neuropeptide S receptor Homo sapiens Potency = 31622.8 nM PMID[480636]
NPT64 Individual Protein ATPase family AAA domain-containing protein 5 Homo sapiens Potency n.a. 1457.5 nM PMID[480638]
NPT443 Individual Protein Histone acetyltransferase GCN5 Homo sapiens Potency n.a. 39810.7 nM PMID[480638]
NPT242 Individual Protein Dopamine D1 receptor Homo sapiens Potency n.a. 4109.2 nM PMID[480638]
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency n.a. 2377.8 nM PMID[480638]
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency n.a. 28183.8 nM PMID[480633]
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency n.a. 2818.4 nM PMID[480636]
NPT63 Individual Protein Bromodomain adjacent to zinc finger domain protein 2B Homo sapiens Potency n.a. 631.0 nM PMID[480633]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens AC50 = 31622.78 nM PMID[480639]
NPT1006 Individual Protein Proton-coupled amino acid transporter 1 Homo sapiens Ki = 4000000.0 nM PMID[480643]
NPT1006 Individual Protein Proton-coupled amino acid transporter 1 Homo sapiens pKi = -0.6 mM PMID[480643]
NPT445 Individual Protein Peripheral myelin protein 22 Rattus norvegicus Potency n.a. 57.3 nM PMID[480641]
NPT10 Individual Protein Geminin Homo sapiens Potency n.a. 1122.0 nM PMID[480633]
NPT1417 Individual Protein Transcriptional regulator ERG Homo sapiens Potency n.a. 1122.0 nM PMID[480633]
NPT1399 Individual Protein Gamma-amino-N-butyrate transaminase Sus scrofa Km = 1300000.0 nM PMID[480645]
NPT1399 Individual Protein Gamma-amino-N-butyrate transaminase Sus scrofa Kcat = 49.0 /min PMID[480645]
NPT1399 Individual Protein Gamma-amino-N-butyrate transaminase Sus scrofa Kcat/Km = 38.6 /min/mM PMID[480645]
NPT1008 Individual Protein GABA receptor rho-1 subunit Homo sapiens EC50 = 269.15 nM PMID[480648]
NPT1008 Individual Protein GABA receptor rho-1 subunit Homo sapiens EC50 = 270.0 nM PMID[480648]
NPT1008 Individual Protein GABA receptor rho-1 subunit Homo sapiens EC50 = 1000.0 nM PMID[480652]
NPT160 Individual Protein TAR DNA-binding protein 43 Homo sapiens Potency n.a. 35481.3 nM PMID[480633]
NPT104 Individual Protein Cerebroside-sulfatase Homo sapiens Potency n.a. 8492.1 nM PMID[480638]
NPT1008 Individual Protein GABA receptor rho-1 subunit Homo sapiens EC50 = 270.0 nM PMID[480663]
NPT1008 Individual Protein GABA receptor rho-1 subunit Homo sapiens EC50 = 269.15 nM PMID[480663]
NPT1008 Individual Protein GABA receptor rho-1 subunit Homo sapiens EC50 = 340.0 nM PMID[480673]
NPT1008 Individual Protein GABA receptor rho-1 subunit Homo sapiens EC50 = 338.84 nM PMID[480673]
NPT997 Protein Complex GABA-B receptor Homo sapiens IC50 = 25.0 nM PMID[480575]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus IC50 = 128.0 nM PMID[480575]
NPT995 Protein Complex GABA B receptor Rattus norvegicus IC50 = 17.0 nM PMID[480575]
NPT2 Others Unspecified "" Selectivity = 5.0 n.a. PMID[480575]
NPT2 Others Unspecified "" k cat/Km = 20.4 m M-1 min-1 PMID[480577]
NPT29 Organism Rattus norvegicus Rattus norvegicus Hypnosis duration = 155.0 min PMID[480578]
NPT29 Organism Rattus norvegicus Rattus norvegicus Hypnosis duration = 128.0 min PMID[480578]
NPT29 Organism Rattus norvegicus Rattus norvegicus Hypnosis duration = 188.0 min PMID[480578]
NPT27 Others Unspecified "" Binding energy = 10.9 kCal mol-1 PMID[480579]
NPT32 Organism Mus musculus Mus musculus Uptake = 0.04 nM g-1 PMID[480580]
NPT32 Organism Mus musculus Mus musculus Uptake = 4.2 nM g-1 PMID[480580]
NPT32 Organism Mus musculus Mus musculus BPI = 0.96 n.a. PMID[480580]
NPT35 Others n.a. "" K = 0.004 n.a. PMID[480580]
NPT2 Others Unspecified "" Ki = 36500000.0 nM PMID[480581]
NPT998 Protein Complex GABA-C receptor Homo sapiens Kd = 1700.0 nM PMID[480582]
NPT21975 NUCLEIC-ACID Hairpin ribozyme RNA n.a. K obs = 0.0088 n.a. PMID[480583]
NPT21975 NUCLEIC-ACID Hairpin ribozyme RNA n.a. K obs = 0.023 n.a. PMID[480583]
NPT995 Protein Complex GABA B receptor Rattus norvegicus IC50 = 60.0 nM PMID[480584]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus IC50 = 50000.0 nM PMID[480585]
NPT674 Individual Protein Gamma-amino-N-butyrate transaminase Homo sapiens Km = 1400000.0 nM PMID[480587]
NPT32 Organism Mus musculus Mus musculus Brain penetration index = 1.0 % PMID[480588]
NPT35 Others n.a. "" K = 0.004 n.a. PMID[480588]
NPT32 Organism Mus musculus Mus musculus Motor activity = 100.0 n.a. PMID[480588]
NPT29 Organism Rattus norvegicus Rattus norvegicus IC50 = 70.0 nM PMID[480588]
NPT32 Organism Mus musculus Mus musculus Concentration = 0.04 nM g-1 PMID[480588]
NPT32 Organism Mus musculus Mus musculus Concentration = 0.23 nM g-1 PMID[480588]
NPT32 Organism Mus musculus Mus musculus Concentration = 0.45 nM g-1 PMID[480588]
NPT32 Organism Mus musculus Mus musculus Concentration = 0.66 nM g-1 PMID[480588]
NPT32 Organism Mus musculus Mus musculus Concentration = 0.83 nM g-1 PMID[480588]
NPT32 Organism Mus musculus Mus musculus Concentration = 1.03 nM g-1 PMID[480588]
NPT32 Organism Mus musculus Mus musculus Concentration = 1.81 nM g-1 PMID[480588]
NPT32 Organism Mus musculus Mus musculus Concentration = 4.2 nM g-1 PMID[480588]
NPT32 Organism Mus musculus Mus musculus Concentration = 29.0 nM g-1 PMID[480588]
NPT32 Organism Mus musculus Mus musculus Concentration = 46.0 nM g-1 PMID[480588]
NPT32 Organism Mus musculus Mus musculus Concentration = 71.0 nM g-1 PMID[480588]
NPT32 Organism Mus musculus Mus musculus Concentration = 83.0 nM g-1 PMID[480588]
NPT32 Organism Mus musculus Mus musculus Concentration = 104.0 nM g-1 PMID[480588]
NPT32 Organism Mus musculus Mus musculus Concentration = 165.0 nM g-1 PMID[480588]
NPT32 Organism Mus musculus Mus musculus Brain penetration index = 0.95 % PMID[480588]
NPT32 Organism Mus musculus Mus musculus Brain penetration index = 0.8 % PMID[480588]
NPT32 Organism Mus musculus Mus musculus Brain penetration index = 0.93 % PMID[480588]
NPT32 Organism Mus musculus Mus musculus Brain penetration index = 1.1 % PMID[480588]
NPT35 Others n.a. "" pKA = 4.0 n.a. PMID[480589]
NPT35 Others n.a. "" pKA = 10.7 n.a. PMID[480589]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus IC50 = 33.0 nM PMID[480589]
NPT1401 Protein Family GABA transporter Rattus norvegicus IC50 = 2000.0 nM PMID[480589]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus IC50 = 30.0 nM PMID[480590]
NPT995 Protein Complex GABA B receptor Rattus norvegicus IC50 = 30.0 nM PMID[480590]
NPT29 Organism Rattus norvegicus Rattus norvegicus Km = 4300.0 nM PMID[480591]
NPT29 Organism Rattus norvegicus Rattus norvegicus Vmax = 881.0 pM min-1 mg-1 PMID[480591]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus Ki = 25.0 nM PMID[480592]
NPT996 Protein Complex GABA-A receptor; anion channel Homo sapiens Ki = 200.0 nM PMID[480592]
NPT29 Organism Rattus norvegicus Rattus norvegicus IC50 = 2600.0 nM PMID[480593]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus IC50 = 29.0 nM PMID[480593]
NPT35 Others n.a. "" LogD = -3.1 n.a. PMID[480594]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus IC50 = 33.0 nM PMID[480595]
NPT995 Protein Complex GABA B receptor Rattus norvegicus IC50 = 30.0 nM PMID[480595]
NPT2 Others Unspecified "" IC50 = 3000.0 nM PMID[480595]
NPT35 Others n.a. "" pKa = 4.0 n.a. PMID[480596]
NPT35 Others n.a. "" pKa = 10.7 n.a. PMID[480596]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus IC50 = 18.0 nM PMID[480596]
NPT995 Protein Complex GABA B receptor Rattus norvegicus IC50 = 30.0 nM PMID[480596]
NPT29 Organism Rattus norvegicus Rattus norvegicus IC50 = 2000.0 nM PMID[480596]
NPT996 Protein Complex GABA-A receptor; anion channel Homo sapiens IC50 = 25.0 nM PMID[480597]
NPT996 Protein Complex GABA-A receptor; anion channel Homo sapiens IC50 = 1450.0 nM PMID[480597]
NPT29 Organism Rattus norvegicus Rattus norvegicus IC50 = 8600.0 nM PMID[480598]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus IC50 = 30.0 nM PMID[480599]
NPT1326 Protein Complex GABA-A receptor; anion channel Mus musculus EC50 = 14300.0 nM PMID[480600]
NPT1326 Protein Complex GABA-A receptor; anion channel Mus musculus Emax = 389.0 n.a. PMID[480600]
NPT808 Individual Protein GABA transporter 1 Homo sapiens IC50 = 5000.0 nM PMID[480601]
NPT809 Individual Protein GABA transporter 2 Rattus norvegicus IC50 = 5000.0 nM PMID[480601]
NPT810 Individual Protein GABA transporter 3 Homo sapiens IC50 = 7000.0 nM PMID[480601]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 36000.0 nM PMID[480601]
NPT32 Organism Mus musculus Mus musculus Concentration = 0.04 nM (g of tissue)-1 PMID[480602]
NPT32 Organism Mus musculus Mus musculus Concentration = 4.17 nM (g of tissue)-1 PMID[480602]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. BPI = 1.0 n.a. PMID[480602]
NPT27 Others Unspecified "" Partition coefficient = 0.004 n.a. PMID[480602]
NPT29 Organism Rattus norvegicus Rattus norvegicus IC50 = 3600000.0 nM PMID[480602]
NPT35 Others n.a. "" pKa = 4.0 n.a. PMID[480603]
NPT2 Others Unspecified "" Ratio = 800000.0 n.a. PMID[480603]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus IC50 = 33.0 nM PMID[480603]
NPT1401 Protein Family GABA transporter Rattus norvegicus IC50 = 2000.0 nM PMID[480603]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus IC50 = 20.0 nM PMID[480604]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus Relative affinity = 1.0 n.a. PMID[480604]
NPT27 Others Unspecified "" Km = 1100000.0 nM PMID[480605]
NPT27 Others Unspecified "" Vmax = 0.14 uM min-1mg-1 PMID[480605]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus Displacement = 100.0 % PMID[480606]
NPT995 Protein Complex GABA B receptor Rattus norvegicus Displacement = 100.0 % PMID[480606]
NPT1401 Protein Family GABA transporter Rattus norvegicus Inhibition = 95.0 % PMID[480606]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus Binding affinity = 55.4 spec bound mg-1 PMID[480606]
NPT32 Organism Mus musculus Mus musculus Survival rate = 115.0 % PMID[480607]
NPT32 Organism Mus musculus Mus musculus Survival rate = 112.0 % PMID[480607]
NPT32 Organism Mus musculus Mus musculus Survival ratio = 0.0 n.a. PMID[480607]
NPT32 Organism Mus musculus Mus musculus Onset for sleep = 10.1 min PMID[480607]
NPT32 Organism Mus musculus Mus musculus Sleeping time = 25.7 min PMID[480607]
NPT35 Others n.a. "" LogD5.0 = -3.33 n.a. PMID[480607]
NPT35 Others n.a. "" Saq > 10000.0 n.a. PMID[480607]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus IC50 = 100.0 nM PMID[480608]
NPT995 Protein Complex GABA B receptor Rattus norvegicus IC50 = 40.0 nM PMID[480608]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus IC50 = 15.0 nM PMID[480609]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus IC50 = 25.0 nM PMID[480609]
NPT1401 Protein Family GABA transporter Rattus norvegicus IC50 = 3000.0 nM PMID[480609]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus Displacement = 48.0 % PMID[480610]
NPT1401 Protein Family GABA transporter Rattus norvegicus Inhibition = 61.0 % PMID[480610]
NPT999 Protein Complex GABA-A receptor; alpha-1/beta-3/gamma-2 Homo sapiens EC50 = 80000.0 nM PMID[480612]
NPT999 Protein Complex GABA-A receptor; alpha-1/beta-3/gamma-2 Homo sapiens Max = 100.0 n.a. PMID[480612]
NPT1000 Protein Complex GABA-A receptor; alpha-2/beta-3/gamma-2 Homo sapiens EC50 = 40000.0 nM PMID[480612]
NPT1000 Protein Complex GABA-A receptor; alpha-2/beta-3/gamma-2 Homo sapiens Max = 100.0 n.a. PMID[480612]
NPT1001 Protein Complex GABA-A receptor; alpha-3/beta-3/gamma-2 Homo sapiens EC50 = 28000.0 nM PMID[480612]
NPT1001 Protein Complex GABA-A receptor; alpha-3/beta-3/gamma-2 Homo sapiens Max = 100.0 n.a. PMID[480612]
NPT1002 Protein Complex GABA A receptor alpha-4/beta-3/gamma-2 Homo sapiens EC50 = 50000.0 nM PMID[480612]
NPT1002 Protein Complex GABA A receptor alpha-4/beta-3/gamma-2 Homo sapiens Max = 100.0 n.a. PMID[480612]
NPT1003 Protein Complex GABA-A receptor; alpha-5/beta-3/gamma-2 Homo sapiens EC50 = 3000.0 nM PMID[480612]
NPT1003 Protein Complex GABA-A receptor; alpha-5/beta-3/gamma-2 Homo sapiens Max = 100.0 n.a. PMID[480612]
NPT1004 Protein Complex GABA-A receptor; alpha-6/beta-3/gamma-2 Homo sapiens EC50 = 1500.0 nM PMID[480612]
NPT1004 Protein Complex GABA-A receptor; alpha-6/beta-3/gamma-2 Homo sapiens Max = 100.0 n.a. PMID[480612]
NPT32 Organism Mus musculus Mus musculus Activity = 0.041 nM g-1 PMID[480613]
NPT32 Organism Mus musculus Mus musculus Activity = 4.2 nM g-1 PMID[480613]
NPT2 Others Unspecified "" BPI = 0.96 % PMID[480613]
NPT35 Others n.a. "" K = 0.004 n.a. PMID[480613]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. BUI = 2.0 n.a. PMID[480613]
NPT32 Organism Mus musculus Mus musculus Decrease = 62.1 % PMID[480613]
NPT812 Individual Protein GABA transporter 1 Rattus norvegicus IC50 = 2600.0 nM PMID[480614]
NPT812 Individual Protein GABA transporter 1 Rattus norvegicus IC50 = 1800.0 nM PMID[480614]
NPT812 Individual Protein GABA transporter 1 Rattus norvegicus IC50 = 2880.0 nM PMID[480614]
NPT812 Individual Protein GABA transporter 1 Rattus norvegicus IC50 = 2150.0 nM PMID[480614]
NPT812 Individual Protein GABA transporter 1 Rattus norvegicus IC50 = 1970.0 nM PMID[480614]
NPT812 Individual Protein GABA transporter 1 Rattus norvegicus IC50 = 1790.0 nM PMID[480614]
NPT812 Individual Protein GABA transporter 1 Rattus norvegicus IC50 = 2500.0 nM PMID[480614]
NPT812 Individual Protein GABA transporter 1 Rattus norvegicus IC50 = 1620.0 nM PMID[480614]
NPT812 Individual Protein GABA transporter 1 Rattus norvegicus IC50 = 2750.0 nM PMID[480614]
NPT812 Individual Protein GABA transporter 1 Rattus norvegicus IC50 = 2120.0 nM PMID[480614]
NPT812 Individual Protein GABA transporter 1 Rattus norvegicus IC50 = 2730.0 nM PMID[480614]
NPT812 Individual Protein GABA transporter 1 Rattus norvegicus IC50 = 1830.0 nM PMID[480614]
NPT812 Individual Protein GABA transporter 1 Rattus norvegicus IC50 = 2640.0 nM PMID[480614]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus IC50 = 13.0 nM PMID[480615]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus Ki = 49.0 nM PMID[480615]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus IC50 = 15.0 nM PMID[480616]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus IC50 = 24.0 nM PMID[480616]
NPT2 Others Unspecified "" IC50 = 24.0 nM PMID[480617]
NPT2 Others Unspecified "" IC50 = 15.0 nM PMID[480617]
NPT2 Others Unspecified "" RUmax = 100.0 % PMID[480618]
NPT2 Others Unspecified "" EC50 = 12882.5 nM PMID[480618]
NPT2 Others Unspecified "" EC50 = 12800.0 nM PMID[480618]
NPT2 Others Unspecified "" EC50 = 6025.6 nM PMID[480618]
NPT2 Others Unspecified "" EC50 = 550.0 nM PMID[480618]
NPT2 Others Unspecified "" EC50 = 1995262314968882.8 nM PMID[480618]
NPT2 Others Unspecified "" EC50 = 22000.0 nM PMID[480618]
NPT2 Others Unspecified "" EC50 = 430.0 nM PMID[480618]
NPT2 Others Unspecified "" EC50 = 398.11 nM PMID[480618]
NPT2 Others Unspecified "" EC50 = 19952.62 nM PMID[480618]
NPT2 Others Unspecified "" EC50 = 6000.0 nM PMID[480618]
NPT5809 Protein Complex GABA A receptor alpha-1/beta-1/gamma-2 Homo sapiens EC50 = 43000.0 nM PMID[480618]
NPT5809 Protein Complex GABA A receptor alpha-1/beta-1/gamma-2 Homo sapiens EC50 = 42657.95 nM PMID[480618]
NPT5809 Protein Complex GABA A receptor alpha-1/beta-1/gamma-2 Homo sapiens RUmax = 100.0 % PMID[480618]
NPT2 Others Unspecified "" EC50 = 430.0 nM PMID[480619]
NPT2 Others Unspecified "" EC50 = 436.52 nM PMID[480619]
NPT2 Others Unspecified "" logEC50 = 1.43 n.a. PMID[480621]
NPT1007 Protein Complex GABA-A receptor; alpha-1/beta-2/gamma-2 Homo sapiens logEC50 = 1.56 n.a. PMID[480621]
NPT1007 Protein Complex GABA-A receptor; alpha-1/beta-2/gamma-2 Homo sapiens logEC50 = 1.52 n.a. PMID[480621]
NPT2 Others Unspecified "" logEC50 = 1.52 n.a. PMID[480621]
NPT2 Others Unspecified "" IC50 = 68.0 nM PMID[480623]
NPT2 Others Unspecified "" Ki = 41.0 nM PMID[480623]
NPT2 Others Unspecified "" Ki = 176.0 nM PMID[480624]
NPT2 Others Unspecified "" Activity = 75.0 % PMID[480624]
NPT1408 Protein Complex GABA-A receptor; agonist GABA site Homo sapiens EC50 = 21100.0 nM PMID[480625]
NPT2 Others Unspecified "" Activity = 77.0 % PMID[480626]
NPT2 Others Unspecified "" Activity = 49.0 % PMID[480626]
NPT899 Protein Complex GABA-A receptor; alpha-1/beta-2/gamma-2 Rattus norvegicus EC = 25.0 n.a. PMID[480626]
NPT6135 Protein Complex GABA A receptor alpha-2/beta-2/gamma-2 Rattus norvegicus EC = 24.0 n.a. PMID[480626]
NPT6136 Protein Complex GABA A receptor alpha-5/beta-3/gamma-2 Rattus norvegicus EC = 22.0 n.a. PMID[480626]
NPT2 Others Unspecified "" EC50 = 430000.0 nM PMID[480626]
NPT2 Others Unspecified "" EC50 = 5540000.0 nM PMID[480626]
NPT2 Others Unspecified "" EC50 = 6500.0 nM PMID[480626]
NPT2 Others Unspecified "" EC50 = 136000.0 nM PMID[480626]
NPT2 Others Unspecified "" Ratio EC50 = 43.0 n.a. PMID[480626]
NPT2 Others Unspecified "" Ratio EC50 = 554.0 n.a. PMID[480626]
NPT2 Others Unspecified "" Ratio EC50 = 0.65 n.a. PMID[480626]
NPT2 Others Unspecified "" Ratio EC50 = 13.6 n.a. PMID[480626]
NPT2 Others Unspecified "" Activity = 35.0 % PMID[480626]
NPT2 Others Unspecified "" IC50 = 44.0 nM PMID[480627]
NPT664 Protein Family Histone deacetylase Homo sapiens Activity = 100.0 % PMID[480628]
NPT664 Protein Family Histone deacetylase Homo sapiens Ki = 8190.0 nM PMID[480628]
NPT27 Others Unspecified "" Activity = 0.0 % PMID[480629]
NPT27 Others Unspecified "" Activity = 5.4 % PMID[480629]
NPT27 Others Unspecified "" permeability = 0.0 10'6cm/s PMID[480629]
NPT1414 Organism Drosophila Drosophila Activity = 25.0 % PMID[480630]
NPT1414 Organism Drosophila Drosophila Activity = 83.1 % PMID[480630]
NPT1414 Organism Drosophila Drosophila Activity = 7.0 % PMID[480630]
NPT1414 Organism Drosophila Drosophila Activity = 70.0 % PMID[480630]
NPT1414 Organism Drosophila Drosophila Activity = 33.0 % PMID[480630]
NPT1414 Organism Drosophila Drosophila Activity = 8.0 % PMID[480630]
NPT2 Others Unspecified "" IC50 = 27.0 nM PMID[480637]
NPT2 Others Unspecified "" Potency n.a. 4610.9 nM PMID[480638]
NPT2 Others Unspecified "" Ratio pIC50 = 1.0 n.a. PMID[480640]
NPT2 Others Unspecified "" Ratio pIC50 = 3.0 n.a. PMID[480640]
NPT813 Individual Protein GABA transporter 1 Mus musculus IC50 = 7244.36 nM PMID[480640]
NPT815 Individual Protein GABA transporter 3 Mus musculus IC50 = 27542.29 nM PMID[480640]
NPT816 Individual Protein GABA transporter 4 Mus musculus IC50 = 8128.31 nM PMID[480640]
NPT2 Others Unspecified "" IC50 = 6606.93 nM PMID[480640]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 3793.3 nM PMID[480641]
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency n.a. 19952.6 nM PMID[480638]
NPT698 Individual Protein Regulator of G-protein signaling 4 Homo sapiens Potency n.a. 6.7 nM PMID[480641]
NPT698 Individual Protein Regulator of G-protein signaling 4 Homo sapiens Potency n.a. 376.5 nM PMID[480638]
NPT2 Others Unspecified "" Potency n.a. 18348.9 nM PMID[480638]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_bilirubinemia = 0.0 n.a. PMID[480642]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_cholecystitis = 0.0 n.a. PMID[480642]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_cholelithiasis = 0.0 n.a. PMID[480642]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_cirrhosis = 0.0 n.a. PMID[480642]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_elevated liver function tests = 0.0 n.a. PMID[480642]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_hepatic failure = 0.0 n.a. PMID[480642]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_hepatic necrosis = 0.0 n.a. PMID[480642]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_hepatitis = 0.0 n.a. PMID[480642]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_hepatomegaly = 0.0 n.a. PMID[480642]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_jaundice = 0.0 n.a. PMID[480642]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_liver disease = 0.0 n.a. PMID[480642]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_liver fatty = 0.0 n.a. PMID[480642]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_liver function tests abnormal = 0.0 n.a. PMID[480642]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_Combined Scores = 0.0 n.a. PMID[480642]
NPT1408 Protein Complex GABA-A receptor; agonist GABA site Homo sapiens EC50 = 990.0 nM PMID[480646]
NPT674 Individual Protein Gamma-amino-N-butyrate transaminase Homo sapiens Km = 2500000.0 nM PMID[480647]
NPT35 Others n.a. "" LogP = -0.82 n.a. PMID[480647]
NPT2 Others Unspecified "" EC50 = 107.15 nM PMID[480648]
NPT2 Others Unspecified "" EC50 = 110.0 nM PMID[480648]
NPT1010 Protein Complex GABA A receptor alpha-3/beta-2/gamma-2 Homo sapiens EC50 = 912.01 nM PMID[480648]
NPT1010 Protein Complex GABA A receptor alpha-3/beta-2/gamma-2 Homo sapiens EC50 = 920.0 nM PMID[480648]
NPT1009 Protein Complex GABA A receptor alpha-2/beta-2/gamma-2 Homo sapiens EC50 = 660.69 nM PMID[480648]
NPT1009 Protein Complex GABA A receptor alpha-2/beta-2/gamma-2 Homo sapiens EC50 = 650.0 nM PMID[480648]
NPT1007 Protein Complex GABA-A receptor; alpha-1/beta-2/gamma-2 Homo sapiens EC50 = 1778.28 nM PMID[480648]
NPT1007 Protein Complex GABA-A receptor; alpha-1/beta-2/gamma-2 Homo sapiens EC50 = 1800.0 nM PMID[480648]
NPT813 Individual Protein GABA transporter 1 Mus musculus IC50 = 5011.87 nM PMID[480649]
NPT813 Individual Protein GABA transporter 1 Mus musculus IC50 = 5000.0 nM PMID[480649]
NPT899 Protein Complex GABA-A receptor; alpha-1/beta-2/gamma-2 Rattus norvegicus EC50 = 2300.0 nM PMID[480650]
NPT997 Protein Complex GABA-B receptor Homo sapiens EC50 = 530.0 nM PMID[480650]
NPT2 Others Unspecified "" EC50 = 2300.0 nM PMID[480652]
NPT1408 Protein Complex GABA-A receptor; agonist GABA site Homo sapiens EC50 = 16500.0 nM PMID[480652]
NPT2 Others Unspecified "" IC50 = 6606.93 nM PMID[480654]
NPT816 Individual Protein GABA transporter 4 Mus musculus IC50 = 11481.54 nM PMID[480654]
NPT815 Individual Protein GABA transporter 3 Mus musculus IC50 = 27542.29 nM PMID[480654]
NPT813 Individual Protein GABA transporter 1 Mus musculus IC50 = 7244.36 nM PMID[480654]
NPT2 Others Unspecified "" IC50 = 73.0 nM PMID[480655]
NPT2 Others Unspecified "" Ki = 26.0 nM PMID[480656]
NPT2 Others Unspecified "" IC50 = 32.0 nM PMID[480656]
NPT2 Others Unspecified "" Inhibition = -1.0 % PMID[480656]
NPT2 Others Unspecified "" Ki = 33.0 nM PMID[480657]
NPT2 Others Unspecified "" IC50 = 56.0 nM PMID[480657]
NPT35 Others n.a. "" pKa n.a. 10.6 n.a. PMID[480659]
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 81.28 % PMID[480660]
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 56.63 % PMID[480660]
NPT35 Others n.a. "" pKa = 4.04 n.a. PMID[480661]
NPT996 Protein Complex GABA-A receptor; anion channel Homo sapiens Ki = 33.0 nM PMID[480663]
NPT1007 Protein Complex GABA-A receptor; alpha-1/beta-2/gamma-2 Homo sapiens EC50 = 1800.0 nM PMID[480663]
NPT1007 Protein Complex GABA-A receptor; alpha-1/beta-2/gamma-2 Homo sapiens EC50 = 1778.28 nM PMID[480663]
NPT1009 Protein Complex GABA A receptor alpha-2/beta-2/gamma-2 Homo sapiens EC50 = 650.0 nM PMID[480663]
NPT1009 Protein Complex GABA A receptor alpha-2/beta-2/gamma-2 Homo sapiens EC50 = 660.69 nM PMID[480663]
NPT1010 Protein Complex GABA A receptor alpha-3/beta-2/gamma-2 Homo sapiens EC50 = 920.0 nM PMID[480663]
NPT1010 Protein Complex GABA A receptor alpha-3/beta-2/gamma-2 Homo sapiens EC50 = 912.01 nM PMID[480663]
NPT2 Others Unspecified "" EC50 = 110.0 nM PMID[480663]
NPT2 Others Unspecified "" EC50 = 107.15 nM PMID[480663]
NPT996 Protein Complex GABA-A receptor; anion channel Homo sapiens Activity = 82.0 % PMID[480664]
NPT1007 Protein Complex GABA-A receptor; alpha-1/beta-2/gamma-2 Homo sapiens EC50 = 51000.0 nM PMID[480665]
NPT2 Others Unspecified "" IC50 = 21.0 nM PMID[480666]
NPT2 Others Unspecified "" EC50 = 2940.0 nM PMID[480667]
NPT25560 PROTEIN COMPLEX Gamma-aminobutyric acid receptor subunit alpha-3/beta-3 Homo sapiens EC50 = 4500.0 nM PMID[480667]
NPT25561 PROTEIN COMPLEX Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/theta Homo sapiens EC50 = 3400.0 nM PMID[480667]
NPT2 Others Unspecified "" EC50 = 2630.27 nM PMID[480667]
NPT2 Others Unspecified "" IC50 = 21.0 nM PMID[480668]
NPT808 Individual Protein GABA transporter 1 Homo sapiens IC50 = 3311.31 nM PMID[480670]
NPT808 Individual Protein GABA transporter 1 Homo sapiens IC50 = 3000.0 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 17782.79 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 25000.0 nM PMID[480670]
NPT810 Individual Protein GABA transporter 3 Homo sapiens IC50 = 3981.07 nM PMID[480670]
NPT810 Individual Protein GABA transporter 3 Homo sapiens IC50 = 4000.0 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 3981.07 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 851.14 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 1548.82 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 4168.69 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 16218.1 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 3630.78 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 7585.78 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 5495.41 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 2187.76 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 6606.93 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 5370.32 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 7943.28 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 15135.61 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 5128.61 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 9549.93 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 13182.57 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 7413.1 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 14125.38 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 4000.0 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 1000.0 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 2000.0 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 5000.0 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 17000.0 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 8000.0 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 6000.0 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 3000.0 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 9000.0 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 7000.0 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 16000.0 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 11000.0 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 13000.0 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 10715.19 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 10232.93 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 3311.31 nM PMID[480670]
NPT810 Individual Protein GABA transporter 3 Homo sapiens IC50 = 1000.0 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 27542.29 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 39000.0 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 165958.69 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 181000.0 nM PMID[480670]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 3890.45 nM PMID[480670]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 12.19 % PMID[480671]
NPT813 Individual Protein GABA transporter 1 Mus musculus IC50 = 7244.36 nM PMID[480672]
NPT25562 PROTEIN COMPLEX Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 Homo sapiens EC50 = 230.0 nM PMID[480673]
NPT25563 PROTEIN COMPLEX Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 Homo sapiens EC50 = 3700.0 nM PMID[480673]
NPT2 Others Unspecified "" EC50 = 1600.0 nM PMID[480673]
NPT1007 Protein Complex GABA-A receptor; alpha-1/beta-2/gamma-2 Homo sapiens Rmax = 100.0 % PMID[480673]
NPT1007 Protein Complex GABA-A receptor; alpha-1/beta-2/gamma-2 Homo sapiens EC50 = 3700.0 nM PMID[480673]
NPT1007 Protein Complex GABA-A receptor; alpha-1/beta-2/gamma-2 Homo sapiens EC50 = 3801.89 nM PMID[480673]
NPT2 Others Unspecified "" EC50 = 1258.93 nM PMID[480673]
NPT25563 PROTEIN COMPLEX Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 Homo sapiens EC50 = 3715.35 nM PMID[480673]
NPT25562 PROTEIN COMPLEX Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 Homo sapiens EC50 = 234.42 nM PMID[480673]
NPT808 Individual Protein GABA transporter 1 Homo sapiens IC50 = 10000.0 nM PMID[480673]
NPT817 Individual Protein GABA transporter 2 Homo sapiens IC50 = 26000.0 nM PMID[480673]
NPT810 Individual Protein GABA transporter 3 Homo sapiens IC50 = 11000.0 nM PMID[480673]
NPT811 Individual Protein Betaine transporter Homo sapiens IC50 = 10000.0 nM PMID[480673]
NPT808 Individual Protein GABA transporter 1 Homo sapiens IC50 = 5000.0 nM PMID[480674]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus Ki = 49.0 nM PMID[480675]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus Ki = 2100000.0 nM PMID[480675]
NPT2 Others Unspecified "" Ki = 2100000.0 nM PMID[480675]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 4.81 % PMID[480676]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 13.92 % PMID[480677]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.09 % PMID[480678]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -0.04 % PMID[480679]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM PMID[480680]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM PMID[480680]
NPT997 Protein Complex GABA-B receptor Homo sapiens Inhibition = 75.3 % PMID[480681]
NPT25564 SINGLE PROTEIN Platelet glycoprotein VI (GPVI) Homo sapiens Kd = 41.1 nM PMID[480682]
NPT813 Individual Protein GABA transporter 1 Mus musculus IC50 = 30199.52 nM PMID[480683]
NPT815 Individual Protein GABA transporter 3 Mus musculus IC50 = 7079.46 nM PMID[480683]
NPT816 Individual Protein GABA transporter 4 Mus musculus IC50 = 33113.11 nM PMID[480683]
NPT2 Others Unspecified "" Potency n.a. 16785.5 nM PubChem BioAssay data set

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

  Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC18188 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.8537 High Similarity NPC329263
0.8049 Intermediate Similarity NPC276294
0.8 Intermediate Similarity NPC121517
0.8 Intermediate Similarity NPC168375
0.8 Intermediate Similarity NPC326992
0.8 Intermediate Similarity NPC66043
0.7955 Intermediate Similarity NPC327542
0.7857 Intermediate Similarity NPC323974
0.7674 Intermediate Similarity NPC327698
0.7674 Intermediate Similarity NPC118459
0.7619 Intermediate Similarity NPC167986
0.7619 Intermediate Similarity NPC291186
0.7609 Intermediate Similarity NPC273330
0.7609 Intermediate Similarity NPC137958
0.7568 Intermediate Similarity NPC114517
0.7447 Intermediate Similarity NPC202525
0.7442 Intermediate Similarity NPC132307
0.7442 Intermediate Similarity NPC126925
0.7442 Intermediate Similarity NPC325097
0.7292 Intermediate Similarity NPC245768
0.7174 Intermediate Similarity NPC93081
0.7174 Intermediate Similarity NPC140872
0.7143 Intermediate Similarity NPC53449
0.7111 Intermediate Similarity NPC136476
0.7111 Intermediate Similarity NPC49952
0.7083 Intermediate Similarity NPC200550
0.7083 Intermediate Similarity NPC155156
0.7021 Intermediate Similarity NPC316231
0.7021 Intermediate Similarity NPC162620
0.7021 Intermediate Similarity NPC245027
0.7021 Intermediate Similarity NPC226027
0.7021 Intermediate Similarity NPC84636
0.7021 Intermediate Similarity NPC324825
0.7021 Intermediate Similarity NPC62045
0.7021 Intermediate Similarity NPC112890
0.7021 Intermediate Similarity NPC43204
0.7021 Intermediate Similarity NPC174246
0.7 Intermediate Similarity NPC272614
0.7 Intermediate Similarity NPC229838
0.7 Intermediate Similarity NPC116709
0.7 Intermediate Similarity NPC21290
0.7 Intermediate Similarity NPC2801
0.6957 Remote Similarity NPC101249
0.6957 Remote Similarity NPC136159
0.6939 Remote Similarity NPC190184
0.6939 Remote Similarity NPC197087
0.6889 Remote Similarity NPC208793
0.6889 Remote Similarity NPC285322
0.6875 Remote Similarity NPC50457
0.6829 Remote Similarity NPC63621
0.6809 Remote Similarity NPC153370
0.6744 Remote Similarity NPC326212
0.6744 Remote Similarity NPC237525
0.6739 Remote Similarity NPC309658
0.6667 Remote Similarity NPC270805
0.6667 Remote Similarity NPC17244
0.6667 Remote Similarity NPC193989
0.6667 Remote Similarity NPC170739
0.6667 Remote Similarity NPC152451
0.6667 Remote Similarity NPC198301
0.6667 Remote Similarity NPC93888
0.6585 Remote Similarity NPC9294
0.6538 Remote Similarity NPC325985
0.6538 Remote Similarity NPC38463
0.6531 Remote Similarity NPC315977
0.6531 Remote Similarity NPC125736
0.6486 Remote Similarity NPC126681
0.6471 Remote Similarity NPC183845
0.6471 Remote Similarity NPC279661
0.6389 Remote Similarity NPC149209
0.6383 Remote Similarity NPC297220
0.6383 Remote Similarity NPC213876
0.6383 Remote Similarity NPC185755
0.6364 Remote Similarity NPC177191
0.6364 Remote Similarity NPC143722
0.6327 Remote Similarity NPC328378
0.6275 Remote Similarity NPC317815
0.625 Remote Similarity NPC204364
0.625 Remote Similarity NPC181588
0.6222 Remote Similarity NPC254482
0.6222 Remote Similarity NPC110533
0.6222 Remote Similarity NPC317691
0.6222 Remote Similarity NPC226265
0.6222 Remote Similarity NPC326808
0.6222 Remote Similarity NPC219143
0.62 Remote Similarity NPC27359
0.62 Remote Similarity NPC295832
0.62 Remote Similarity NPC198398
0.6182 Remote Similarity NPC321536
0.6154 Remote Similarity NPC60672
0.6154 Remote Similarity NPC321118
0.6154 Remote Similarity NPC316889
0.6154 Remote Similarity NPC322091
0.6111 Remote Similarity NPC278209
0.6071 Remote Similarity NPC68974
0.6047 Remote Similarity NPC69179
0.6042 Remote Similarity NPC198196
0.6038 Remote Similarity NPC102815
0.6038 Remote Similarity NPC322573
0.6038 Remote Similarity NPC327831
0.6034 Remote Similarity NPC106216
0.6034 Remote Similarity NPC88898
0.6 Remote Similarity NPC190385
0.6 Remote Similarity NPC11433
0.6 Remote Similarity NPC302003
0.6 Remote Similarity NPC245346
0.6 Remote Similarity NPC176164
0.6 Remote Similarity NPC189301
0.6 Remote Similarity NPC319279
0.5965 Remote Similarity NPC302188
0.5962 Remote Similarity NPC263065
0.5962 Remote Similarity NPC189178
0.5932 Remote Similarity NPC50047
0.5897 Remote Similarity NPC61066
0.5897 Remote Similarity NPC151140
0.5897 Remote Similarity NPC174368
0.5897 Remote Similarity NPC122768
0.5897 Remote Similarity NPC104195
0.5893 Remote Similarity NPC316826
0.5893 Remote Similarity NPC64250
0.5893 Remote Similarity NPC321468
0.5893 Remote Similarity NPC327748
0.5893 Remote Similarity NPC320598
0.5893 Remote Similarity NPC254541
0.5893 Remote Similarity NPC276928
0.5893 Remote Similarity NPC317143
0.5893 Remote Similarity NPC268927
0.5882 Remote Similarity NPC114990
0.5833 Remote Similarity NPC325534
0.5818 Remote Similarity NPC317147
0.5818 Remote Similarity NPC318260
0.5789 Remote Similarity NPC327170
0.5789 Remote Similarity NPC329564
0.5769 Remote Similarity NPC155512
0.5763 Remote Similarity NPC289691
0.575 Remote Similarity NPC198126
0.5745 Remote Similarity NPC107645
0.5738 Remote Similarity NPC222327
0.5738 Remote Similarity NPC188231
0.5714 Remote Similarity NPC228932
0.569 Remote Similarity NPC118429
0.5686 Remote Similarity NPC286989
0.5682 Remote Similarity NPC216443
0.5667 Remote Similarity NPC174304
0.5667 Remote Similarity NPC325597
0.566 Remote Similarity NPC329495
0.5645 Remote Similarity NPC98329
0.5645 Remote Similarity NPC7392
0.5645 Remote Similarity NPC81647
0.5641 Remote Similarity NPC236709
0.5625 Remote Similarity NPC43264
0.561 Remote Similarity NPC280532
0.56 Remote Similarity NPC118187
0.56 Remote Similarity NPC316168

  Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC18188 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
1.0 High Similarity NPD8623 Phase 1
0.7857 Intermediate Similarity NPD9019 Approved
0.7619 Intermediate Similarity NPD8805 Approved
0.7619 Intermediate Similarity NPD8804 Approved
0.7609 Intermediate Similarity NPD8871 Approved
0.7609 Intermediate Similarity NPD8872 Phase 3
0.7442 Intermediate Similarity NPD8798 Approved
0.7292 Intermediate Similarity NPD8851 Phase 1
0.7174 Intermediate Similarity NPD8809 Approved
0.7174 Intermediate Similarity NPD8808 Approved
0.7021 Intermediate Similarity NPD9044 Approved
0.7021 Intermediate Similarity NPD9018 Approved
0.7021 Intermediate Similarity NPD9016 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD9017 Approved
0.7 Intermediate Similarity NPD8210 Phase 3
0.7 Intermediate Similarity NPD8971 Approved
0.7 Intermediate Similarity NPD8211 Approved
0.6957 Remote Similarity NPD8867 Approved
0.6957 Remote Similarity NPD8866 Approved
0.6939 Remote Similarity NPD8785 Approved
0.6889 Remote Similarity NPD8610 Approved
0.6889 Remote Similarity NPD9658 Clinical (unspecified phase)
0.6863 Remote Similarity NPD9454 Approved
0.6809 Remote Similarity NPD8614 Approved
0.6739 Remote Similarity NPD8801 Approved
0.6667 Remote Similarity NPD9230 Discontinued
0.6667 Remote Similarity NPD8802 Approved
0.6667 Remote Similarity NPD9021 Approved
0.6667 Remote Similarity NPD8624 Approved
0.6667 Remote Similarity NPD8803 Clinical (unspecified phase)
0.6486 Remote Similarity NPD7371 Approved
0.6383 Remote Similarity NPD8982 Approved
0.6296 Remote Similarity NPD9433 Approved
0.6279 Remote Similarity NPD8562 Approved
0.6279 Remote Similarity NPD8561 Approved
0.6279 Remote Similarity NPD8563 Approved
0.6275 Remote Similarity NPD8849 Clinical (unspecified phase)
0.625 Remote Similarity NPD8810 Clinical (unspecified phase)
0.625 Remote Similarity NPD8850 Approved
0.6226 Remote Similarity NPD8980 Approved
0.6226 Remote Similarity NPD8979 Approved
0.6226 Remote Similarity NPD8981 Clinical (unspecified phase)
0.6222 Remote Similarity NPD8215 Approved
0.6222 Remote Similarity NPD8609 Approved
0.6222 Remote Similarity NPD8217 Clinical (unspecified phase)
0.6222 Remote Similarity NPD8214 Approved
0.6222 Remote Similarity NPD8216 Approved
0.62 Remote Similarity NPD9225 Phase 3
0.62 Remote Similarity NPD9226 Approved
0.6122 Remote Similarity NPD8873 Approved
0.6042 Remote Similarity NPD9020 Approved
0.6 Remote Similarity NPD8947 Approved
0.6 Remote Similarity NPD9438 Approved
0.6 Remote Similarity NPD8865 Approved
0.6 Remote Similarity NPD8946 Approved
0.6 Remote Similarity NPD9023 Clinical (unspecified phase)
0.6 Remote Similarity NPD9439 Approved
0.5965 Remote Similarity NPD9656 Approved
0.5962 Remote Similarity NPD9205 Approved
0.5962 Remote Similarity NPD9204 Approved
0.5946 Remote Similarity NPD7367 Approved
0.5946 Remote Similarity NPD51 Approved
0.5946 Remote Similarity NPD7368 Approved
0.5918 Remote Similarity NPD8973 Approved
0.5918 Remote Similarity NPD8972 Approved
0.5882 Remote Similarity NPD9025 Approved
0.5833 Remote Similarity NPD9442 Clinical (unspecified phase)
0.5833 Remote Similarity NPD8952 Approved
0.575 Remote Similarity NPD8618 Approved
0.5738 Remote Similarity NPD9421 Phase 1
0.5738 Remote Similarity NPD1429 Clinical (unspecified phase)
0.569 Remote Similarity NPD9014 Approved
0.5667 Remote Similarity NPD348 Approved
0.5645 Remote Similarity NPD9137 Approved
0.5641 Remote Similarity NPD8594 Approved
0.5641 Remote Similarity NPD8593 Approved
0.5636 Remote Similarity NPD9659 Approved
0.56 Remote Similarity NPD8208 Clinical (unspecified phase)
0.56 Remote Similarity NPD8209 Phase 2

  Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity
B: biological targets similarity
C: networks similarity
D: cell-based bioactivity similarity
E: similarity based on clinical data