Natural Product: NPC321053

Natural Product ID:  NPC321053
Common Name:   Hydrochlorothiazide
IUPAC Name:   6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
Synonyms:   Apo-Hydro; Esidrex; Esidrix; HCTZ; Hydro-D; Hydrochlorothiazide; Hydrochlorothiazide Intensol; Hydrodiuril; Hydrosaluric; Microzide; Oretic; Zide
Molecular Formula:   C7H8ClN3O4S2
Standard InCHIKey:  JZUFKLXOESDKRF-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
Canonical SMILES:  Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[21543078]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[17119933]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens IC50 = 1.82E+14 nM 12166932
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 3.1 m equiv kg-1 8093626
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 1.8 m equiv kg-1 8093626
NPT2 Others Unspecified Ratio = 1.7 8093626
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 3.9 m equiv kg-1 8093626
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 1.9 m equiv kg-1 8093626
NPT2 Others Unspecified Ratio = 2 8093626
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 5.1 m equiv kg-1 8093626
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 2.3 m equiv kg-1 8093626
NPT2 Others Unspecified Ratio = 2.2 8093626
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 0.261 3001305
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 7.17 ml 3001305
NPT29 Organism Rattus norvegicus Rattus norvegicus Ratio = 3 7966129
NPT29 Organism Rattus norvegicus Rattus norvegicus Ratio = 4.3 7966129
NPT29 Organism Rattus norvegicus Rattus norvegicus Ratio = 4.6 7966129
NPT29 Organism Rattus norvegicus Rattus norvegicus Ratio = 5.1 7966129
NPT1016 Organism Canis familiaris Canis lupus familiaris Ratio = 4.4 7966129
NPT1016 Organism Canis familiaris Canis lupus familiaris Ratio = 9.6 7966129
NPT1016 Organism Canis familiaris Canis lupus familiaris Activity = 193 u equiv min-1 6737427
NPT1016 Organism Canis familiaris Canis lupus familiaris Activity = 27 u equiv min-1 6737427
NPT1016 Organism Canis familiaris Canis lupus familiaris Activity = 11 u equiv min-1 6737427
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 127 6737427
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 133 6737427
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 168 6737427
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 154 6737427
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 50 6737427
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 33 6737427
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 61 6737427
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 146 6737427
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 143 6737427
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 191 6737427
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 163 6737427
NPT1016 Organism Canis familiaris Canis lupus familiaris Activity = 50 6737427
NPT1016 Organism Canis familiaris Canis lupus familiaris Activity = 18 6737427
NPT1016 Organism Canis familiaris Canis lupus familiaris Activity = 7 6737427
NPT2 Others Unspecified Ratio = -0.02 7277396
NPT1166 Individual Protein Angiotensin-converting enzyme Homo sapiens ED50 > 100 mg/kg 2342054
NPT2 Others Unspecified Ratio = -0.02 7277395
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 4.86 mg/kg 1433206
NPT604 Individual Protein Serum albumin Homo sapiens Ki = 2.29E+12 nM 15801837
NPT612 Individual Protein Canalicular multispecific organic anion transporter 1 Homo sapiens Activity = 94 % 18457386
NPT613 Individual Protein Solute carrier family 22 member 1 Homo sapiens Inhibition = -9.8 % 18788725
NPT605 Organism Homo sapiens Homo sapiens Activity = 0.69 % 20022146
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 0.8 nM PubChem BioAssay data set
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 4.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 3162.3 nM PubChem BioAssay data set
NPT93 Individual Protein Survival motor neuron protein Homo sapiens Potency = 1258.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 11220.2 nM PubChem BioAssay data set
NPT46 Individual Protein Thyroid hormone receptor beta-1 Homo sapiens Potency = 281.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 12589.3 nM PubChem BioAssay data set
NPT1415 Individual Protein Heat shock factor protein 1 Mus musculus EC50 > 195000 nM PubChem BioAssay data set
NPT796 Individual Protein Peripheral myelin protein 22 Homo sapiens Potency = 95283.4 nM PubChem BioAssay data set
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 31622.8 nM PubChem BioAssay data set
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Potency = 31622.8 nM PubChem BioAssay data set
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Potency = 7943.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 15848.9 nM PubChem BioAssay data set
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 328 nM 21377369
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 290 nM 21377369
NPT2 Others Unspecified Ki = 630 nM 21377369
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 316.2 nM PubChem BioAssay data set
NPT62 Individual Protein 6-phospho-1-fructokinase Trypanosoma brucei Potency 8492.1 nM PubChem BioAssay data set
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 39810.7 nM PubChem BioAssay data set
NPT64 Individual Protein ATPase family AAA domain-containing protein 5 Homo sapiens Potency 32629.4 nM PubChem BioAssay data set
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 328 nM 21757360
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 290 nM 21757360
NPT2 Others Unspecified Ki = 6810 nM 21757360
NPT2 Others Unspecified Ki = 6870 nM 21757360
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 89125.1 nM PubChem BioAssay data set
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Potency 50118.7 nM PubChem BioAssay data set
NPT71 Cell Line HEK293 Homo sapiens Potency 7304.8 nM PubChem BioAssay data set
NPT5280 Individual Protein Astrosclerin-3 Astrosclera willeyana Ki = 394 nM 22285172
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 328 nM 22285172
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 290 nM 22285172
NPT367 Cell Line MDA-N Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT368 Cell Line SN12C Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT369 Cell Line ACHN Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT370 Cell Line NCI-H23 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT371 Cell Line UO-31 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT372 Cell Line HOP-92 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT116 Cell Line HL-60 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT374 Cell Line SF-539 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT90 Cell Line DU-145 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT375 Cell Line Malme-3M Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT111 Cell Line K562 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT112 Cell Line MOLT-4 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT379 Cell Line HOP-62 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT380 Cell Line U-251 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT383 Cell Line SNB-19 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT384 Cell Line TK-10 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT385 Cell Line SR Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT323 Cell Line SW-620 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT455 Cell Line NCI-H522 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT386 Cell Line KM12 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT387 Cell Line M14 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT388 Cell Line NCI-H322M Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT390 Cell Line LOX IMVI Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT391 Cell Line HCC 2998 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT392 Cell Line SNB-75 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT148 Cell Line HCT-15 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT393 Cell Line HCT-116 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT395 Cell Line SF-268 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT83 Cell Line MCF7 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT306 Cell Line PC-3 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT394 Cell Line EKVX Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT396 Cell Line T47D Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT397 Cell Line NCI-H460 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT308 Cell Line CAKI-1 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT399 Cell Line SF-295 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT458 Cell Line IGROV-1 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT402 Cell Line Hs-578T Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT401 Cell Line 786-0 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT403 Cell Line UACC-257 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT139 Cell Line HT-29 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT405 Cell Line NCI-H226 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT407 Cell Line COLO 205 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT666 Individual Protein Solute carrier family 22 member 6 Rattus norvegicus Ki = 150000 nM 10991988
NPT10 Individual Protein Geminin Homo sapiens Potency 51.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Ki = 79.5 nM 23181552
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 290 nM 23181552
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 328 nM 23181552
NPT2 Others Unspecified Ki = 134 nM 23391336
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 290 nM 23391336
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 328 nM 23391336
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 328 nM 22883029
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 290 nM 22883029
NPT2 Others Unspecified Ki = 7.2 nM 22883029
NPT2 Others Unspecified Ki = 50.2 nM 23977960
NPT29 Organism Rattus norvegicus Rattus norvegicus FC = 2 24075732
NPT29 Organism Rattus norvegicus Rattus norvegicus FC = 3.5 24075732
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 68.94 % 23571415
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 82.24 % 23571415
NPT5947 Individual Protein Delta carbonic anhydrase Thalassiosira weissflogii Ki = 4270 nM 24314394
NPT2 Others Unspecified Ki = 380 nM 24314394
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 290 nM 24314394
NPT2 Others Unspecified Ki = 50.2 nM 24314394
NPT2 Others Unspecified Ki = 380 nM 24316122
NPT2 Others Unspecified Potency 14950.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21117.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2713.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 7.8 nM PubChem BioAssay data set
NPT104 Individual Protein Cerebroside-sulfatase Homo sapiens Potency 151 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 16774.4 nM PubChem BioAssay data set
NPT11 Individual Protein Guanine nucleotide-binding protein G(s), subunit alpha Homo sapiens Potency 10000 nM PubChem BioAssay data set
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency 3548.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 10583.9 nM PubChem BioAssay data set
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 12300 milliequivalent 660587
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 11200 milliequivalent 660587
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 13100 milliequivalent 660587
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 12800 milliequivalent 660587
NPT5688 Organism Pan troglodytes Pan troglodytes Activity = 144 uEq 660587
NPT5688 Organism Pan troglodytes Pan troglodytes Ratio = -0.02 660587
NPT1016 Organism Canis familiaris Canis lupus familiaris Activity = 166 milliequivalent 660587
NPT1016 Organism Canis familiaris Canis lupus familiaris Activity = 33 milliequivalent 660587
NPT1016 Organism Canis familiaris Canis lupus familiaris Activity = 156 milliequivalent 660587
NPT1016 Organism Canis familiaris Canis lupus familiaris Activity = 3 ml 660587
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 328 nM 24792813
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 290 nM 24792813
NPT2 Others Unspecified Ki = 15800 nM 24792813
NPT2 Others Unspecified Ki = 745 nM 24792813
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 131 10'2mEq 915900
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 128 10'2mEq 915900
NPT5688 Organism Pan troglodytes Pan troglodytes Activity = 144 uEq 915900
NPT5688 Organism Pan troglodytes Pan troglodytes Ratio = -0.02 915900
NPT1016 Organism Canis familiaris Canis lupus familiaris Activity = 166 uEq 915900
NPT1016 Organism Canis familiaris Canis lupus familiaris Activity = 33 uEq 915900
NPT1016 Organism Canis familiaris Canis lupus familiaris Activity = 156 uEq 915900
NPT1016 Organism Canis familiaris Canis lupus familiaris Activity = 3 ml 915900
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 123 10'2mEq 915900
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 112 10'2mEq 915900
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 328 nM 25129169
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 290 nM 25129169
NPT2 Others Unspecified Ki = 1572 nM 25129169
NPT2 Others Unspecified Ki = 380 nM 25129169
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 328 nM 25533402
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 290 nM 25533402
NPT2 Others Unspecified Ki = 153 nM 25533402
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 328 nM 25773015
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 290 nM 25773015
NPT2 Others Unspecified Ki = 380 nM 25773015
NPT2 Others Unspecified Ki = 58.7 nM 25773015
NPT5948 Individual Protein AGAP002992-PA Anopheles gambiae Ki = 31.5 nM 25882523
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 290 nM 25882523
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 328 nM 25882523
NPT2 Others Unspecified Ki = 2615 nM 25913199
NPT1463 Individual Protein Cytochrome P450 2J2 Homo sapiens IC50 > 50000 nM 23033255
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency 60740.9 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 2818.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54135.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 30171.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21861.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 42617.8 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 1258.9 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 631 nM PubChem BioAssay data set
NPT2 Others Unspecified Ki = 790 nM 26174556
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 290 nM 26174556
NPT2 Others Unspecified Ki = 58.7 nM 26174556
NPT29 Organism Rattus norvegicus Rattus norvegicus FC = 2.1 26191360
NPT29 Organism Rattus norvegicus Rattus norvegicus FC = 2.3 26191360
NPT29 Organism Rattus norvegicus Rattus norvegicus FC = 1.4 26191360
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 328 nM 26525863
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 290 nM 26525863
NPT2 Others Unspecified Ki = 630 nM 26525863
NPT2 Others Unspecified Ki = 866 nM 26525863
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 328 nM 26691758
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 290 nM 26691758
NPT5949 Individual Protein Carbonate dehydratase Sulfurihydrogenibium sp. (strain YO3AOP1) Ki = 7.2 nM 26691758
NPT5278 Individual Protein Carbonic anhydrase, alpha family Thiomicrospira crunogena (strain XCL-2) Ki = 296 nM 26691758
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 290 nM 26850377
NPT2 Others Unspecified Ki = 79.5 nM 26850377
NPT2 Others Unspecified Ki = 87 nM 26850377
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 328 nM 26850377
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 290 nM 26832216
NPT2 Others Unspecified Ki = 380 nM 26832216
NPT2 Others Unspecified Ki = 58.7 nM 26832216
NPT2 Others Unspecified Ki = 790 nM 26832216
NPT2 Others Unspecified Ki = 345 nM 26832216
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 328 nM 26920803
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 290 nM 26920803
NPT2 Others Unspecified Ki = 87 nM 26920803
NPT2 Others Unspecified Ki = 133 nM 26920803
NPT2 Others Unspecified Ki = 500 nM 26972117
NPT29 Organism Rattus norvegicus Rattus norvegicus FC = 2.8 27017115
NPT29 Organism Rattus norvegicus Rattus norvegicus FC = 2.2 27017115

  Similar Natural Products 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 NPC321053 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
0.6639 Remote Similarity NPC315403
0.6403 Remote Similarity NPC125416
0.6241 Remote Similarity NPC328877
0.621 Remote Similarity NPC43655
0.6111 Remote Similarity NPC107135
0.6099 Remote Similarity NPC218710
0.6016 Remote Similarity NPC134825
0.5781 Remote Similarity NPC297532
0.5736 Remote Similarity NPC240134
0.5669 Remote Similarity NPC229477

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC321053 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 NPD9282 Approved
0.9375 High Similarity NPD559 Approved
0.9375 High Similarity NPD9483 Approved
0.9302 High Similarity NPD9547 Approved
0.9091 High Similarity NPD1072 Approved
0.8955 High Similarity NPD503 Approved
0.8633 High Similarity NPD1301 Approved
0.8511 High Similarity NPD1636 Approved
0.8346 Intermediate Similarity NPD9252 Approved
0.8308 Intermediate Similarity NPD9499 Clinical (unspecified phase)
0.8189 Intermediate Similarity NPD9246 Approved
0.7609 Intermediate Similarity NPD9485 Approved
0.7597 Intermediate Similarity NPD202 Clinical (unspecified phase)
0.7244 Intermediate Similarity NPD278 Approved
0.7192 Intermediate Similarity NPD1590 Approved
0.7162 Intermediate Similarity NPD1583 Approved
0.6994 Remote Similarity NPD1513 Clinical (unspecified phase)
0.6953 Remote Similarity NPD233 Clinical (unspecified phase)
0.6918 Remote Similarity NPD2032 Discontinued
0.6917 Remote Similarity NPD1311 Approved
0.6835 Remote Similarity NPD2449 Approved
0.6835 Remote Similarity NPD2448 Approved
0.6788 Remote Similarity NPD9476 Approved
0.6765 Remote Similarity NPD1312 Approved
0.6728 Remote Similarity NPD184 Approved
0.6718 Remote Similarity NPD1824 Discontinued
0.6644 Remote Similarity NPD2033 Phase 2
0.6641 Remote Similarity NPD261 Approved
0.6639 Remote Similarity NPD9108 Approved
0.6617 Remote Similarity NPD916 Discontinued
0.6597 Remote Similarity NPD4015 Approved
0.6597 Remote Similarity NPD4014 Approved
0.6597 Remote Similarity NPD4013 Approved
0.6566 Remote Similarity NPD1226 Approved
0.6529 Remote Similarity NPD1966 Approved
0.6519 Remote Similarity NPD526 Approved
0.6508 Remote Similarity NPD9188 Approved
0.6471 Remote Similarity NPD560 Approved
0.6471 Remote Similarity NPD561 Approved
0.6429 Remote Similarity NPD541 Approved
0.6414 Remote Similarity NPD572 Clinical (unspecified phase)
0.6403 Remote Similarity NPD5243 Approved
0.6403 Remote Similarity NPD5244 Approved
0.6403 Remote Similarity NPD5245 Approved
0.6357 Remote Similarity NPD9304 Approved
0.6316 Remote Similarity NPD4592 Approved
0.6299 Remote Similarity NPD1938 Clinical (unspecified phase)
0.6282 Remote Similarity NPD4486 Approved
0.6279 Remote Similarity NPD9352 Approved
0.625 Remote Similarity NPD9528 Approved
0.625 Remote Similarity NPD9527 Approved
0.6241 Remote Similarity NPD3005 Phase 3
0.6233 Remote Similarity NPD3585 Approved
0.6233 Remote Similarity NPD3584 Approved
0.6197 Remote Similarity NPD9700 Clinical (unspecified phase)
0.6183 Remote Similarity NPD9353 Approved
0.6154 Remote Similarity NPD716 Approved
0.6154 Remote Similarity NPD759 Approved
0.6154 Remote Similarity NPD492 Approved
0.6139 Remote Similarity NPD5621 Approved
0.6139 Remote Similarity NPD5622 Approved
0.6115 Remote Similarity NPD461 Approved
0.6081 Remote Similarity NPD525 Clinical (unspecified phase)
0.6067 Remote Similarity NPD5268 Approved
0.6062 Remote Similarity NPD451 Clinical (unspecified phase)
0.6056 Remote Similarity NPD9720 Approved
0.6056 Remote Similarity NPD9719 Approved
0.6056 Remote Similarity NPD1171 Approved
0.6039 Remote Similarity NPD2399 Clinical (unspecified phase)
0.6 Remote Similarity NPD1299 Clinical (unspecified phase)
0.5987 Remote Similarity NPD758 Approved
0.5972 Remote Similarity NPD726 Discontinued
0.5935 Remote Similarity NPD2867 Approved
0.5899 Remote Similarity NPD2522 Approved
0.5899 Remote Similarity NPD2520 Approved
0.589 Remote Similarity NPD428 Approved
0.589 Remote Similarity NPD426 Approved
0.589 Remote Similarity NPD427 Approved
0.589 Remote Similarity NPD162 Approved
0.5859 Remote Similarity NPD9077 Approved
0.5848 Remote Similarity NPD4532 Approved
0.5816 Remote Similarity NPD3036 Approved
0.5816 Remote Similarity NPD2519 Approved
0.5816 Remote Similarity NPD3009 Approved
0.5816 Remote Similarity NPD3566 Approved
0.5816 Remote Similarity NPD3565 Approved
0.5816 Remote Similarity NPD2518 Approved
0.5816 Remote Similarity NPD3010 Approved
0.5816 Remote Similarity NPD2521 Approved
0.58 Remote Similarity NPD4609 Approved
0.58 Remote Similarity NPD4608 Approved
0.5783 Remote Similarity NPD491 Approved
0.5753 Remote Similarity NPD1094 Approved
0.5733 Remote Similarity NPD2940 Approved
0.5733 Remote Similarity NPD2938 Approved
0.5714 Remote Similarity NPD234 Approved
0.5698 Remote Similarity NPD3850 Clinical (unspecified phase)
0.5694 Remote Similarity NPD4085 Approved
0.5686 Remote Similarity NPD3011 Approved
0.5686 Remote Similarity NPD3008 Approved
0.5686 Remote Similarity NPD3012 Approved
0.5677 Remote Similarity NPD988 Discontinued
0.5677 Remote Similarity NPD235 Discontinued
0.5674 Remote Similarity NPD937 Clinical (unspecified phase)
0.5668 Remote Similarity NPD693 Phase 3
0.5667 Remote Similarity NPD2964 Clinical (unspecified phase)
0.5655 Remote Similarity NPD2925 Approved
0.5655 Remote Similarity NPD2924 Approved
0.5641 Remote Similarity NPD3652 Approved
0.5632 Remote Similarity NPD5921 Clinical (unspecified phase)
0.5625 Remote Similarity NPD452 Phase 1
0.5625 Remote Similarity NPD453 Phase 1
0.5622 Remote Similarity NPD2394 Phase 2
0.5621 Remote Similarity NPD6574 Clinical (unspecified phase)
0.5616 Remote Similarity NPD3483 Approved
0.5616 Remote Similarity NPD3484 Approved
0.5613 Remote Similarity NPD5782 Phase 3
0.5605 Remote Similarity NPD5431 Phase 2

Structure

External Identifiers

PubChem CID   3639
ChEMBL   CHEMBL435
ZINC  

Physicochemical Properties

Molecular Weight:  296.96
ALogP:  -1.5436
MLogP:  1.13
XLogP:  -1.263
# Rotatable Bonds:  3
Polar Surface Area:  135.12
# H-Bond Aceptor:  7
# H-Bond Donor:  3
# Rings:  2
# Heavy Atoms:  17

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Structure MOL file  
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Biological Activities  
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