Natural Product: NPC299134

Natural Product ID:  NPC299134
Common Name:   Benzyl Isothiocyanate
IUPAC Name:   isothiocyanatomethylbenzene
Synonyms:   Benzyl Isothiocyanate; BITC; Isothiocyanatomethyl-Benzene
Molecular Formula:   C8H7NS
Standard InCHIKey:  MDKCFLQDBWCQCV-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
Canonical SMILES:  S=C=NCc1ccccc1
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
NPO27261 Carica papaya Species Caricaceae Eukaryota TCM_Taiwan*
NPO27261 Carica papaya Species Caricaceae Eukaryota HerDing*
NPO29007 Brassica juncea Species Brassicaceae Eukaryota TCM_Taiwan*
NPO29007 Brassica juncea Species Brassicaceae Eukaryota HerDing*
NPO11172 Lepidii semen descurainiae semen NA NA NA TCMSP*
NPO13337 Sinapis semen Species Brassicaceae Eukaryota TCMSP*
NPO23230 Allium cepa Species Amaryllidaceae Eukaryota TM-MC*
NPO27261 Carica papaya Species Caricaceae Eukaryota TCMID*
NPO11097 Lepidium apetalum Species Brassicaceae Eukaryota TCMID*
NPO12405 Descurainia sophia Species Brassicaceae Eukaryota TCMID*
NPO10300 Tropaeolum majus Species Tropaeolaceae Eukaryota TCMID*
NPO29007 Brassica juncea Species Brassicaceae Eukaryota TCMID*
NPO10300 Tropaeolum majus Species Tropaeolaceae Eukaryota TCM_Taiwan*
NPO10300 Tropaeolum majus Species Tropaeolaceae Eukaryota HerDing*
NPO11097 Lepidium apetalum Species Brassicaceae Eukaryota HerDing*
NPO12405 Descurainia sophia Species Brassicaceae Eukaryota HerDing*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT4948 Individual Protein Glutathione S-transferase kappa 1 Homo sapiens Activity = 1.01 uM min-1 (mg of protein)-1 1732527
NPT5821 Individual Protein Glutathione S-transferase Mu 1 Mus musculus Ratio = 0.89 1732527
NPT4948 Individual Protein Glutathione S-transferase kappa 1 Homo sapiens Activity = 1.17 uM min-1 (mg of protein)-1 1732527
NPT5821 Individual Protein Glutathione S-transferase Mu 1 Mus musculus Ratio = 2.35 1732527
NPT4948 Individual Protein Glutathione S-transferase kappa 1 Homo sapiens Activity = 1.59 uM min-1 (mg of protein)-1 1732527
NPT5821 Individual Protein Glutathione S-transferase Mu 1 Mus musculus Ratio = 1.71 1732527
NPT4948 Individual Protein Glutathione S-transferase kappa 1 Homo sapiens Activity = 0.36 uM min-1 (mg of protein)-1 1732527
NPT5821 Individual Protein Glutathione S-transferase Mu 1 Mus musculus Ratio = 1.64 1732527
NPT4948 Individual Protein Glutathione S-transferase kappa 1 Homo sapiens Activity = 0.3 uM min-1 (mg of protein)-1 1732527
NPT5821 Individual Protein Glutathione S-transferase Mu 1 Mus musculus Ratio = 1 1732527
NPT4948 Individual Protein Glutathione S-transferase kappa 1 Homo sapiens Activity = 5.3 uM min-1 (mg of protein)-1 1732527
NPT5821 Individual Protein Glutathione S-transferase Mu 1 Mus musculus Ratio = 1.04 1732527
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 = 42000 nM 19053750
NPT1125 Cell Line T98G Homo sapiens IC50 > 100000 nM 19053750
NPT306 Cell Line PC-3 Homo sapiens IC50 > 50000 nM 19053750
NPT492 Cell Line Caco-2 Homo sapiens IC50 = 15000 nM 19053750
NPT2644 Cell Line UACC-903 Homo sapiens IC50 = 15000 nM 19053750
NPT453 Cell Line HT-1080 Homo sapiens IC50 > 50000 nM 19053750
NPT2644 Cell Line UACC-903 Homo sapiens Activity = 40 % 19053750
NPT346 Individual Protein Transient receptor potential cation channel subfamily A member 1 Homo sapiens EC50 = 319 nM 20356305
NPT346 Individual Protein Transient receptor potential cation channel subfamily A member 1 Homo sapiens EC50 = 27542.29 nM 20806939
NPT346 Individual Protein Transient receptor potential cation channel subfamily A member 1 Homo sapiens EC50 = 15488.17 nM 20806939
NPT346 Individual Protein Transient receptor potential cation channel subfamily A member 1 Homo sapiens EC50 = 23988.33 nM 20806939
NPT346 Individual Protein Transient receptor potential cation channel subfamily A member 1 Homo sapiens EC50 = 10964.78 nM 20806939
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 22387.2 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 2818.4 nM PubChem BioAssay data set
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 5623.4 nM PubChem BioAssay data set
NPT151 Individual Protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 31622.8 nM PubChem BioAssay data set
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 25118.9 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens IC50 = 20500 nM 21704523
NPT396 Cell Line T47D Homo sapiens IC50 = 7400 nM 21704523
NPT83 Cell Line MCF7 Homo sapiens IC50 = 18900 nM 21704523
NPT114 Cell Line LoVo Homo sapiens IC50 = 12300 nM 21704523
NPT114 Cell Line LoVo Homo sapiens IC50 = 10500 nM 21704523
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency 39810.7 nM PubChem BioAssay data set
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency 44668.4 nM PubChem BioAssay data set
NPT1775 Individual Protein Cytochrome P450 2B1 Rattus norvegicus Ki = 5800 nM 16248836
NPT367 Cell Line MDA-N Homo sapiens GI50 1177.61 nM PubChem BioAssay data set
NPT368 Cell Line SN12C Homo sapiens GI50 3698.28 nM PubChem BioAssay data set
NPT369 Cell Line ACHN Homo sapiens GI50 3990.25 nM PubChem BioAssay data set
NPT370 Cell Line NCI-H23 Homo sapiens GI50 3810.66 nM PubChem BioAssay data set
NPT371 Cell Line UO-31 Homo sapiens GI50 2716.44 nM PubChem BioAssay data set
NPT372 Cell Line HOP-92 Homo sapiens GI50 5767.66 nM PubChem BioAssay data set
NPT116 Cell Line HL-60 Homo sapiens GI50 1857.8 nM PubChem BioAssay data set
NPT90 Cell Line DU-145 Homo sapiens GI50 4130.48 nM PubChem BioAssay data set
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 2805.43 nM PubChem BioAssay data set
NPT374 Cell Line SF-539 Homo sapiens GI50 1819.7 nM PubChem BioAssay data set
NPT375 Cell Line Malme-3M Homo sapiens GI50 3097.42 nM PubChem BioAssay data set
NPT111 Cell Line K562 Homo sapiens GI50 696.63 nM PubChem BioAssay data set
NPT376 Cell Line A498 Homo sapiens GI50 4130.48 nM PubChem BioAssay data set
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 2747.89 nM PubChem BioAssay data set
NPT112 Cell Line MOLT-4 Homo sapiens GI50 1312.2 nM PubChem BioAssay data set
NPT379 Cell Line HOP-62 Homo sapiens GI50 3047.89 nM PubChem BioAssay data set
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 3427.68 nM PubChem BioAssay data set
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 2618.18 nM PubChem BioAssay data set
NPT380 Cell Line U-251 Homo sapiens GI50 3069.02 nM PubChem BioAssay data set
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 10939.56 nM PubChem BioAssay data set
NPT383 Cell Line SNB-19 Homo sapiens GI50 4709.77 nM PubChem BioAssay data set
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 1798.87 nM PubChem BioAssay data set
NPT385 Cell Line SR Homo sapiens GI50 794.33 nM PubChem BioAssay data set
NPT384 Cell Line TK-10 Homo sapiens GI50 4365.16 nM PubChem BioAssay data set
NPT323 Cell Line SW-620 Homo sapiens GI50 2349.63 nM PubChem BioAssay data set
NPT386 Cell Line KM12 Homo sapiens GI50 895.36 nM PubChem BioAssay data set
NPT455 Cell Line NCI-H522 Homo sapiens GI50 1221.8 nM PubChem BioAssay data set
NPT387 Cell Line M14 Homo sapiens GI50 1674.94 nM PubChem BioAssay data set
NPT388 Cell Line NCI-H322M Homo sapiens GI50 13931.57 nM PubChem BioAssay data set
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 456.04 nM PubChem BioAssay data set
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 3801.89 nM PubChem BioAssay data set
NPT390 Cell Line LOX IMVI Homo sapiens GI50 796.16 nM PubChem BioAssay data set
NPT457 Cell Line BT-549 Homo sapiens GI50 2322.74 nM PubChem BioAssay data set
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 6353.31 nM PubChem BioAssay data set
NPT391 Cell Line HCC 2998 Homo sapiens GI50 8279.42 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens GI50 4487.45 nM PubChem BioAssay data set
NPT392 Cell Line SNB-75 Homo sapiens GI50 4265.8 nM PubChem BioAssay data set
NPT148 Cell Line HCT-15 Homo sapiens GI50 3357.38 nM PubChem BioAssay data set
NPT393 Cell Line HCT-116 Homo sapiens GI50 603.95 nM PubChem BioAssay data set
NPT395 Cell Line SF-268 Homo sapiens GI50 3349.65 nM PubChem BioAssay data set
NPT394 Cell Line EKVX Homo sapiens GI50 14588.14 nM PubChem BioAssay data set
NPT83 Cell Line MCF7 Homo sapiens GI50 3228.49 nM PubChem BioAssay data set
NPT306 Cell Line PC-3 Homo sapiens GI50 4102.04 nM PubChem BioAssay data set
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 11015.39 nM PubChem BioAssay data set
NPT396 Cell Line T47D Homo sapiens GI50 10375.28 nM PubChem BioAssay data set
NPT397 Cell Line NCI-H460 Homo sapiens GI50 6266.14 nM PubChem BioAssay data set
NPT398 Cell Line UACC-62 Homo sapiens GI50 3318.94 nM PubChem BioAssay data set
NPT308 Cell Line CAKI-1 Homo sapiens GI50 1849.27 nM PubChem BioAssay data set
NPT399 Cell Line SF-295 Homo sapiens GI50 4819.48 nM PubChem BioAssay data set
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 2162.72 nM PubChem BioAssay data set
NPT458 Cell Line IGROV-1 Homo sapiens GI50 2506.11 nM PubChem BioAssay data set
NPT402 Cell Line Hs-578T Homo sapiens GI50 7079.46 nM PubChem BioAssay data set
NPT401 Cell Line 786-0 Homo sapiens GI50 421.7 nM PubChem BioAssay data set
NPT403 Cell Line UACC-257 Homo sapiens GI50 3147.75 nM PubChem BioAssay data set
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 453.94 nM PubChem BioAssay data set
NPT139 Cell Line HT-29 Homo sapiens GI50 2471.72 nM PubChem BioAssay data set
NPT405 Cell Line NCI-H226 Homo sapiens GI50 10115.79 nM PubChem BioAssay data set
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 3083.19 nM PubChem BioAssay data set
NPT406 Cell Line RXF 393 Homo sapiens GI50 1618.08 nM PubChem BioAssay data set
NPT407 Cell Line COLO 205 Homo sapiens GI50 1513.56 nM PubChem BioAssay data set
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens Activity = 2.5 fold 12425469
NPT449 Organism Meloidogyne javanica Meloidogyne javanica LC90 = 8.55 ug/ml 10.1016/j.cropro.2010.09.004
NPT449 Organism Meloidogyne javanica Meloidogyne javanica LC50 = 4.48 ug/ml 10.1016/j.cropro.2010.09.004
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 63.3 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 36.7 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 92.5 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 72.5 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 62.5 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 55 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum EC50 = 75100 nM 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum EC50 = 676000 nM 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum EC50 = 60100 nM 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI = 100 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 100 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 53.3 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 6.7 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI = 37 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI = 5 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI = 78.2 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI = 71.2 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI = 35 % 21370393
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 101.94 % 23571415
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 170.67 % 23571415
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 62294 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 69287.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 55037.2 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 24584.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 55519.6 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency 49481.9 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 62294 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 891.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 139.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 43717.6 nM PubChem BioAssay data set
NPT1250 Individual Protein Macrophage migration inhibitory factor Homo sapiens IC50 = 540 nM 25743213
NPT1250 Individual Protein Macrophage migration inhibitory factor Homo sapiens IC50 = 530 nM 25743213
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency 55519.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 11220.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 35030.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 62294 nM PubChem BioAssay data set
NPT346 Individual Protein Transient receptor potential cation channel subfamily A member 1 Homo sapiens EC50 = 250 nM 26263397
NPT472 Individual Protein Vanilloid receptor Homo sapiens EC50 = 223000 nM 26263397
NPT114 Cell Line LoVo Homo sapiens IC50 = 14500 nM 26639764
NPT2 Others Unspecified IC50 = 19800 nM 26639764

  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 NPC299134 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
0.9286 High Similarity NPC244738
0.8514 High Similarity NPC98976
0.8472 Intermediate Similarity NPC219246
0.84 Intermediate Similarity NPC271642
0.8182 Intermediate Similarity NPC12857
0.8052 Intermediate Similarity NPC98269
0.8052 Intermediate Similarity NPC325662
0.7973 Intermediate Similarity NPC229235
0.7738 Intermediate Similarity NPC473031
0.7692 Intermediate Similarity NPC139658
0.7683 Intermediate Similarity NPC104070
0.7662 Intermediate Similarity NPC113000
0.7662 Intermediate Similarity NPC122327
0.7662 Intermediate Similarity NPC112609
0.759 Intermediate Similarity NPC169016
0.7564 Intermediate Similarity NPC276699
0.7558 Intermediate Similarity NPC470877
0.7471 Intermediate Similarity NPC471307
0.7471 Intermediate Similarity NPC209764
0.7471 Intermediate Similarity NPC141139
0.7471 Intermediate Similarity NPC121872
0.7471 Intermediate Similarity NPC78041
0.7471 Intermediate Similarity NPC74936
0.7471 Intermediate Similarity NPC159178
0.747 Intermediate Similarity NPC119677
0.747 Intermediate Similarity NPC474088
0.7436 Intermediate Similarity NPC66775
0.7412 Intermediate Similarity NPC258046
0.7397 Intermediate Similarity NPC50266
0.7391 Intermediate Similarity NPC149436
0.7375 Intermediate Similarity NPC290638
0.7333 Intermediate Similarity NPC52330
0.7286 Intermediate Similarity NPC269586
0.7286 Intermediate Similarity NPC198841
0.7222 Intermediate Similarity NPC471309
0.7209 Intermediate Similarity NPC203076
0.7183 Intermediate Similarity NPC300345
0.7183 Intermediate Similarity NPC212114
0.7183 Intermediate Similarity NPC120441
0.7183 Intermediate Similarity NPC65873
0.7179 Intermediate Similarity NPC125144
0.7179 Intermediate Similarity NPC121708
0.7143 Intermediate Similarity NPC277704
0.7143 Intermediate Similarity NPC108339
0.7126 Intermediate Similarity NPC471638
0.7123 Intermediate Similarity NPC45255
0.7108 Intermediate Similarity NPC475573
0.7108 Intermediate Similarity NPC475289
0.7083 Intermediate Similarity NPC114327
0.7083 Intermediate Similarity NPC36357
0.7083 Intermediate Similarity NPC8235
0.7079 Intermediate Similarity NPC78154
0.7065 Intermediate Similarity NPC471320
0.7065 Intermediate Similarity NPC471319
0.7045 Intermediate Similarity NPC12429
0.7033 Intermediate Similarity NPC322040
0.7033 Intermediate Similarity NPC469330
0.7024 Intermediate Similarity NPC231986
0.7 Intermediate Similarity NPC470926
0.6986 Remote Similarity NPC147062
0.6986 Remote Similarity NPC169110
0.6974 Remote Similarity NPC36440
0.6941 Remote Similarity NPC14326
0.6923 Remote Similarity NPC473661
0.6923 Remote Similarity NPC200936
0.6907 Remote Similarity NPC469974
0.6892 Remote Similarity NPC150196
0.6892 Remote Similarity NPC248705
0.6892 Remote Similarity NPC135924
0.6892 Remote Similarity NPC54368
0.6892 Remote Similarity NPC238023
0.6892 Remote Similarity NPC210849
0.6892 Remote Similarity NPC246588
0.6892 Remote Similarity NPC310758
0.6889 Remote Similarity NPC316108
0.6849 Remote Similarity NPC64270
0.6813 Remote Similarity NPC245259
0.6813 Remote Similarity NPC226438
0.68 Remote Similarity NPC29680
0.68 Remote Similarity NPC22786
0.68 Remote Similarity NPC200745
0.68 Remote Similarity NPC71009
0.68 Remote Similarity NPC66517
0.6774 Remote Similarity NPC329430
0.6757 Remote Similarity NPC147578
0.6742 Remote Similarity NPC305602
0.6742 Remote Similarity NPC17497
0.6742 Remote Similarity NPC53492
0.6711 Remote Similarity NPC21211
0.6711 Remote Similarity NPC88566
0.6711 Remote Similarity NPC113670
0.6709 Remote Similarity NPC5324
0.6705 Remote Similarity NPC3210
0.6667 Remote Similarity NPC200624
0.6667 Remote Similarity NPC30445
0.6667 Remote Similarity NPC7067
0.6667 Remote Similarity NPC111233
0.6633 Remote Similarity NPC471317
0.6633 Remote Similarity NPC202613
0.6633 Remote Similarity NPC471310
0.6623 Remote Similarity NPC32312
0.6623 Remote Similarity NPC291066
0.6623 Remote Similarity NPC198023
0.6623 Remote Similarity NPC155172
0.6596 Remote Similarity NPC161972
0.6596 Remote Similarity NPC58674
0.6596 Remote Similarity NPC303045
0.6593 Remote Similarity NPC176858
0.6582 Remote Similarity NPC181786
0.6556 Remote Similarity NPC262295
0.6538 Remote Similarity NPC178527
0.6526 Remote Similarity NPC317400
0.6526 Remote Similarity NPC25565
0.6522 Remote Similarity NPC191444
0.6522 Remote Similarity NPC172128
0.6494 Remote Similarity NPC45756
0.6489 Remote Similarity NPC71140
0.6484 Remote Similarity NPC325441
0.6463 Remote Similarity NPC212463
0.6458 Remote Similarity NPC475439
0.6458 Remote Similarity NPC473501
0.6458 Remote Similarity NPC311242
0.6456 Remote Similarity NPC267443
0.6456 Remote Similarity NPC6107
0.6437 Remote Similarity NPC307456
0.6429 Remote Similarity NPC110264
0.642 Remote Similarity NPC271732
0.6413 Remote Similarity NPC173991
0.6404 Remote Similarity NPC133162
0.6383 Remote Similarity NPC108800
0.6375 Remote Similarity NPC82770
0.6375 Remote Similarity NPC311343
0.6375 Remote Similarity NPC78954
0.6375 Remote Similarity NPC239931
0.6374 Remote Similarity NPC198747
0.6374 Remote Similarity NPC60408
0.6364 Remote Similarity NPC291610
0.6364 Remote Similarity NPC239854
0.6344 Remote Similarity NPC258627
0.6329 Remote Similarity NPC289915
0.6329 Remote Similarity NPC113837
0.6327 Remote Similarity NPC12730
0.6324 Remote Similarity NPC11150
0.6322 Remote Similarity NPC192623
0.6311 Remote Similarity NPC164802
0.63 Remote Similarity NPC178681
0.6296 Remote Similarity NPC139416
0.6296 Remote Similarity NPC473206
0.6296 Remote Similarity NPC235059
0.6296 Remote Similarity NPC213570
0.6296 Remote Similarity NPC16190
0.6296 Remote Similarity NPC246822
0.6296 Remote Similarity NPC98880
0.6296 Remote Similarity NPC169222
0.6292 Remote Similarity NPC15839
0.6289 Remote Similarity NPC472258
0.6263 Remote Similarity NPC469457
0.625 Remote Similarity NPC256452
0.6235 Remote Similarity NPC302129
0.622 Remote Similarity NPC72670
0.622 Remote Similarity NPC251490
0.622 Remote Similarity NPC95289
0.622 Remote Similarity NPC263385
0.6211 Remote Similarity NPC265521
0.6203 Remote Similarity NPC264470
0.62 Remote Similarity NPC329375
0.6176 Remote Similarity NPC476198
0.6176 Remote Similarity NPC474695
0.6146 Remote Similarity NPC291070
0.6146 Remote Similarity NPC474974
0.6146 Remote Similarity NPC246757
0.6145 Remote Similarity NPC1008
0.6145 Remote Similarity NPC87099
0.6145 Remote Similarity NPC208302
0.6145 Remote Similarity NPC39799
0.6145 Remote Similarity NPC155429
0.6145 Remote Similarity NPC193578
0.6145 Remote Similarity NPC326200
0.6145 Remote Similarity NPC158028
0.6145 Remote Similarity NPC280135
0.6145 Remote Similarity NPC74458
0.6145 Remote Similarity NPC135433
0.6145 Remote Similarity NPC226999
0.6139 Remote Similarity NPC178902
0.6139 Remote Similarity NPC164859
0.6136 Remote Similarity NPC309279
0.6129 Remote Similarity NPC297532
0.6129 Remote Similarity NPC262393
0.6122 Remote Similarity NPC33168
0.6118 Remote Similarity NPC301874
0.61 Remote Similarity NPC29601
0.6082 Remote Similarity NPC215351
0.6082 Remote Similarity NPC20142
0.6078 Remote Similarity NPC224610
0.6078 Remote Similarity NPC194390
0.6078 Remote Similarity NPC88267
0.6078 Remote Similarity NPC113326
0.6078 Remote Similarity NPC275467
0.6071 Remote Similarity NPC54269
0.6071 Remote Similarity NPC271437

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC299134 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
0.9286 High Similarity NPD9728 Phase 1
0.8289 Intermediate Similarity NPD603 Approved
0.8077 Intermediate Similarity NPD508 Approved
0.8077 Intermediate Similarity NPD507 Approved
0.7975 Intermediate Similarity NPD5371 Approved
0.7975 Intermediate Similarity NPD5372 Approved
0.7738 Intermediate Similarity NPD187 Approved
0.7662 Intermediate Similarity NPD9588 Approved
0.7662 Intermediate Similarity NPD9593 Approved
0.7662 Intermediate Similarity NPD80 Approved
0.7662 Intermediate Similarity NPD9591 Approved
0.7662 Intermediate Similarity NPD9592 Approved
0.7662 Intermediate Similarity NPD9594 Approved
0.7662 Intermediate Similarity NPD505 Clinical (unspecified phase)
0.7662 Intermediate Similarity NPD9589 Approved
0.7662 Intermediate Similarity NPD9590 Approved
0.7654 Intermediate Similarity NPD472 Approved
0.759 Intermediate Similarity NPD2538 Approved
0.759 Intermediate Similarity NPD2539 Approved
0.7558 Intermediate Similarity NPD297 Approved
0.7558 Intermediate Similarity NPD9 Approved
0.75 Intermediate Similarity NPD9505 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD296 Approved
0.75 Intermediate Similarity NPD293 Approved
0.75 Intermediate Similarity NPD295 Approved
0.7407 Intermediate Similarity NPD1053 Approved
0.7407 Intermediate Similarity NPD1052 Approved
0.7407 Intermediate Similarity NPD1051 Approved
0.7403 Intermediate Similarity NPD294 Approved
0.7403 Intermediate Similarity NPD292 Approved
0.7381 Intermediate Similarity NPD9395 Approved
0.7375 Intermediate Similarity NPD4147 Approved
0.7375 Intermediate Similarity NPD4144 Approved
0.7356 Intermediate Similarity NPD9350 Approved
0.7356 Intermediate Similarity NPD9351 Phase 3
0.7356 Intermediate Similarity NPD9349 Approved
0.7356 Intermediate Similarity NPD9348 Approved
0.7303 Intermediate Similarity NPD6690 Approved
0.7297 Intermediate Similarity NPD173 Clinical (unspecified phase)
0.7284 Intermediate Similarity NPD79 Approved
0.7284 Intermediate Similarity NPD9397 Approved
0.7284 Intermediate Similarity NPD9393 Approved
0.7284 Intermediate Similarity NPD9564 Approved
0.7284 Intermediate Similarity NPD9563 Approved
0.7241 Intermediate Similarity NPD588 Approved
0.7241 Intermediate Similarity NPD9184 Approved
0.7241 Intermediate Similarity NPD587 Approved
0.7241 Intermediate Similarity NPD9186 Approved
0.7222 Intermediate Similarity NPD1080 Approved
0.7195 Intermediate Similarity NPD590 Approved
0.7195 Intermediate Similarity NPD589 Approved
0.7159 Intermediate Similarity NPD5656 Clinical (unspecified phase)
0.7108 Intermediate Similarity NPD260 Discontinued
0.7065 Intermediate Similarity NPD2507 Clinical (unspecified phase)
0.7065 Intermediate Similarity NPD157 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD831 Approved
0.7059 Intermediate Similarity NPD830 Approved
0.7033 Intermediate Similarity NPD8 Approved
0.7033 Intermediate Similarity NPD243 Approved
0.7024 Intermediate Similarity NPD4027 Approved
0.7024 Intermediate Similarity NPD3035 Approved
0.7024 Intermediate Similarity NPD4026 Approved
0.7011 Intermediate Similarity NPD304 Approved
0.7011 Intermediate Similarity NPD305 Approved
0.7 Intermediate Similarity NPD3000 Approved
0.7 Intermediate Similarity NPD7160 Approved
0.7 Intermediate Similarity NPD2998 Approved
0.7 Intermediate Similarity NPD2997 Approved
0.6977 Remote Similarity NPD785 Approved
0.6977 Remote Similarity NPD5178 Approved
0.6941 Remote Similarity NPD4170 Approved
0.6941 Remote Similarity NPD4169 Approved
0.6941 Remote Similarity NPD4701 Clinical (unspecified phase)
0.6923 Remote Similarity NPD4407 Approved
0.6923 Remote Similarity NPD4405 Approved
0.6923 Remote Similarity NPD4408 Approved
0.6907 Remote Similarity NPD489 Approved
0.6907 Remote Similarity NPD488 Approved
0.6905 Remote Similarity NPD1617 Discontinued
0.6897 Remote Similarity NPD5916 Discontinued
0.686 Remote Similarity NPD1800 Clinical (unspecified phase)
0.686 Remote Similarity NPD4635 Approved
0.6854 Remote Similarity NPD3345 Approved
0.6848 Remote Similarity NPD4545 Approved
0.6848 Remote Similarity NPD735 Approved
0.6848 Remote Similarity NPD6548 Approved
0.6848 Remote Similarity NPD4542 Approved
0.6848 Remote Similarity NPD6549 Approved
0.6848 Remote Similarity NPD736 Approved
0.6818 Remote Similarity NPD5252 Clinical (unspecified phase)
0.6813 Remote Similarity NPD517 Discontinued
0.6804 Remote Similarity NPD154 Discontinued
0.6774 Remote Similarity NPD5554 Approved
0.6742 Remote Similarity NPD782 Approved
0.6742 Remote Similarity NPD780 Approved
0.6742 Remote Similarity NPD783 Approved
0.6742 Remote Similarity NPD781 Approved
0.6739 Remote Similarity NPD1814 Approved
0.6739 Remote Similarity NPD1812 Approved
0.6735 Remote Similarity NPD3407 Phase 3
0.6711 Remote Similarity NPD675 Discontinued
0.6706 Remote Similarity NPD3904 Approved
0.6706 Remote Similarity NPD3903 Approved
0.6706 Remote Similarity NPD3979 Approved
0.6706 Remote Similarity NPD3981 Approved
0.6705 Remote Similarity NPD2205 Approved
0.6705 Remote Similarity NPD2208 Approved
0.6702 Remote Similarity NPD2005 Discontinued
0.6701 Remote Similarity NPD1417 Approved
0.6701 Remote Similarity NPD1419 Approved
0.6667 Remote Similarity NPD5675 Discontinued
0.6667 Remote Similarity NPD837 Approved
0.6667 Remote Similarity NPD2001 Discontinued
0.6667 Remote Similarity NPD199 Approved
0.6667 Remote Similarity NPD197 Approved
0.6633 Remote Similarity NPD5103 Approved
0.6633 Remote Similarity NPD2244 Clinical (unspecified phase)
0.6632 Remote Similarity NPD5598 Approved
0.6632 Remote Similarity NPD5597 Approved
0.6632 Remote Similarity NPD9489 Approved
0.6632 Remote Similarity NPD9488 Approved
0.6629 Remote Similarity NPD4406 Approved
0.6629 Remote Similarity NPD4409 Approved
0.6629 Remote Similarity NPD4636 Approved
0.6596 Remote Similarity NPD1081 Clinical (unspecified phase)
0.6593 Remote Similarity NPD771 Phase 3
0.6562 Remote Similarity NPD6499 Approved
0.6562 Remote Similarity NPD6498 Approved
0.6559 Remote Similarity NPD9361 Approved
0.6556 Remote Similarity NPD4146 Approved
0.6556 Remote Similarity NPD2002 Discontinued
0.6556 Remote Similarity NPD3428 Approved
0.6556 Remote Similarity NPD3426 Approved
0.6556 Remote Similarity NPD4145 Approved
0.6526 Remote Similarity NPD2895 Discontinued
0.6526 Remote Similarity NPD838 Approved
0.6522 Remote Similarity NPD5915 Approved
0.6522 Remote Similarity NPD3346 Approved
0.6522 Remote Similarity NPD3344 Approved
0.65 Remote Similarity NPD959 Discontinued
0.65 Remote Similarity NPD564 Approved
0.65 Remote Similarity NPD563 Approved
0.6495 Remote Similarity NPD787 Suspended
0.6495 Remote Similarity NPD1946 Clinical (unspecified phase)
0.6477 Remote Similarity NPD262 Approved
0.6477 Remote Similarity NPD263 Approved
0.6465 Remote Similarity NPD1396 Approved
0.6458 Remote Similarity NPD2487 Clinical (unspecified phase)
0.6452 Remote Similarity NPD4543 Discontinued
0.6444 Remote Similarity NPD3099 Discontinued
0.6429 Remote Similarity NPD1916 Discontinued
0.6404 Remote Similarity NPD4544 Approved
0.6404 Remote Similarity NPD3427 Approved
0.6404 Remote Similarity NPD3429 Approved
0.6392 Remote Similarity NPD1724 Approved
0.6373 Remote Similarity NPD2243 Clinical (unspecified phase)
0.6364 Remote Similarity NPD1540 Approved
0.6364 Remote Similarity NPD813 Approved
0.6364 Remote Similarity NPD2483 Discontinued
0.6354 Remote Similarity NPD6472 Discontinued
0.6344 Remote Similarity NPD4728 Approved
0.6316 Remote Similarity NPD2878 Approved
0.6311 Remote Similarity NPD2678 Approved
0.6311 Remote Similarity NPD477 Phase 1
0.6311 Remote Similarity NPD7156 Discontinued
0.6311 Remote Similarity NPD2679 Approved
0.63 Remote Similarity NPD1542 Approved
0.6296 Remote Similarity NPD9497 Clinical (unspecified phase)
0.6289 Remote Similarity NPD528 Clinical (unspecified phase)
0.6275 Remote Similarity NPD9702 Discontinued
0.6263 Remote Similarity NPD1795 Discontinued
0.6263 Remote Similarity NPD4760 Clinical (unspecified phase)
0.625 Remote Similarity NPD2656 Approved
0.625 Remote Similarity NPD7120 Approved
0.625 Remote Similarity NPD665 Phase 2
0.625 Remote Similarity NPD1107 Approved
0.625 Remote Similarity NPD1108 Approved
0.625 Remote Similarity NPD2655 Approved
0.6238 Remote Similarity NPD2937 Phase 1
0.6238 Remote Similarity NPD4936 Approved
0.6238 Remote Similarity NPD4937 Approved
0.6238 Remote Similarity NPD2939 Approved
0.6226 Remote Similarity NPD1267 Approved
0.6226 Remote Similarity NPD1265 Approved
0.6224 Remote Similarity NPD5832 Phase 3
0.6214 Remote Similarity NPD6299 Approved
0.6214 Remote Similarity NPD6300 Approved
0.6204 Remote Similarity NPD224 Phase 2
0.62 Remote Similarity NPD4735 Approved
0.62 Remote Similarity NPD4734 Approved
0.6196 Remote Similarity NPD9538 Approved
0.6186 Remote Similarity NPD1738 Approved
0.6176 Remote Similarity NPD414 Discontinued
0.6162 Remote Similarity NPD4737 Phase 2
0.6162 Remote Similarity NPD4008 Approved
0.6162 Remote Similarity NPD4007 Approved
0.6162 Remote Similarity NPD1796 Phase 3
0.6162 Remote Similarity NPD1067 Discontinued
0.6146 Remote Similarity NPD3982 Approved
0.6146 Remote Similarity NPD3980 Approved

Structure

External Identifiers

PubChem CID   2346
ChEMBL   CHEMBL55285
ZINC  

Physicochemical Properties

Molecular Weight:  149.03
ALogP:  0.0517
MLogP:  2.12
XLogP:  4.36
# Rotatable Bonds:  2
Polar Surface Area:  44.45
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  10

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Structure MOL file  
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Biological Activities  
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