Natural Product: NPC119838

Natural Product ID:  NPC119838
Common Name:   Cantharidin
IUPAC Name:  
Synonyms:   Cantharidin
Molecular Formula:   C10H12O4
Standard InCHIKey:  DHZBEENLJMYSHQ-XCVPVQRUSA-N
Standard InCHI:  InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-
Canonical SMILES:  O=C1OC(=O)[C@@]2([C@@]1(C)[C@H]1CC[C@@H]2O1)C
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
NPO27297 Mylabris Species Meloidae Eukaryota TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 160 nM 11814804
NPT4168 Individual Protein Serine-threonine protein phosphatase 2A regulatory subunit Gallus gallus IC50 = 1700 nM 11814804
NPT2 Others Unspecified IC50 = 500 nM 11881984
NPT4168 Individual Protein Serine-threonine protein phosphatase 2A regulatory subunit Gallus gallus IC50 = 200 nM 11881984
NPT2 Others Unspecified IC50 > 1000000 nM 11881984
NPT4167 Individual Protein Serine/threonine protein phosphatase PP1-gamma catalytic subunit Homo sapiens IC50 = 1780 nM 11881984
NPT4168 Individual Protein Serine-threonine protein phosphatase 2A regulatory subunit Gallus gallus IC50 = 260 nM 11881984
NPT2 Others Unspecified GI50 = 10000 nM 11881984
NPT2 Others Unspecified GI50 = 11000 nM 11881984
NPT2 Others Unspecified GI50 = 9000 nM 11881984
NPT2 Others Unspecified GI50 = 6400 nM 11881984
NPT2 Others Unspecified Ki = 10800 nM 10.1016/S0960-894X(97)10005-1
NPT2 Others Unspecified Ki = 65 nM 10.1016/S0960-894X(97)10005-1
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens IC50 = 3600 nM 11677131
NPT4168 Individual Protein Serine-threonine protein phosphatase 2A regulatory subunit Gallus gallus IC50 = 360 nM 11677131
NPT4366 Individual Protein Protein phosphatase 2C beta Homo sapiens IC50 = 1780 nM 10937725
NPT4168 Individual Protein Serine-threonine protein phosphatase 2A regulatory subunit Gallus gallus IC50 = 260 nM 10937725
NPT179 Cell Line A2780 Homo sapiens IC50 = 10000 nM 10937725
NPT4368 Cell Line ADDP cell line IC50 = 11000 nM 10937725
NPT3792 Cell Line 143B Homo sapiens IC50 = 10000 nM 10937725
NPT393 Cell Line HCT-116 Homo sapiens IC50 = 9000 nM 10937725
NPT139 Cell Line HT-29 Homo sapiens IC50 = 6400 nM 10937725
NPT4366 Individual Protein Protein phosphatase 2C beta Homo sapiens IC50 = 430 nM 15050639
NPT2 Others Unspecified IC50 = 600 nM 15050639
NPT179 Cell Line A2780 Homo sapiens GI50 = 10000 nM 15050639
NPT2469 Cell Line G-401 Homo sapiens GI50 = 3500 nM 15050639
NPT139 Cell Line HT-29 Homo sapiens GI50 = 6400 nM 15050639
NPT397 Cell Line NCI-H460 Homo sapiens GI50 = 4300 nM 15050639
NPT137 Cell Line L1210 Mus musculus GI50 = 15000 nM 15050639
NPT2 Others Unspecified IC50 = 11000 nM 17451951
NPT2 Others Unspecified IC50 = 1200 nM 17451951
NPT139 Cell Line HT-29 Homo sapiens GI50 = 3300 nM 17451951
NPT660 Cell Line SW480 Homo sapiens GI50 = 4600 nM 17451951
NPT83 Cell Line MCF7 Homo sapiens GI50 = 7000 nM 17451951
NPT179 Cell Line A2780 Homo sapiens GI50 = 5800 nM 17451951
NPT397 Cell Line NCI-H460 Homo sapiens GI50 = 4000 nM 17451951
NPT762 Cell Line A-431 Homo sapiens GI50 = 3400 nM 17451951
NPT90 Cell Line DU-145 Homo sapiens GI50 = 2400 nM 17451951
NPT2 Others Unspecified GI50 = 4900 nM 17451951
NPT2 Others Unspecified GI50 = 3000 nM 17451951
NPT660 Cell Line SW480 Homo sapiens GI50 = 4500 nM 17606377
NPT139 Cell Line HT-29 Homo sapiens GI50 = 3200 nM 17606377
NPT83 Cell Line MCF7 Homo sapiens GI50 = 7500 nM 17606377
NPT179 Cell Line A2780 Homo sapiens GI50 = 4400 nM 17606377
NPT397 Cell Line NCI-H460 Homo sapiens GI50 = 3300 nM 17606377
NPT762 Cell Line A-431 Homo sapiens GI50 = 2900 nM 17606377
NPT90 Cell Line DU-145 Homo sapiens GI50 = 2100 nM 17606377
NPT2 Others Unspecified GI50 = 3700 nM 17606377
NPT2 Others Unspecified GI50 = 1700 nM 17606377
NPT2 Others Unspecified IC50 = 7600 nM 17870547
NPT2 Others Unspecified IC50 = 990 nM 17870547
NPT2 Others Unspecified Ratio IC50 > 0.1 nM 17870547
NPT2 Others Unspecified Ratio IC50 = 7.7 17870547
NPT2 Others Unspecified Ratio IC50 > 0.07 17870547
NPT1892 Cell Line H4 Rattus norvegicus Activity = 24.47 % 18024584
NPT1892 Cell Line H4 Rattus norvegicus Activity = 259.49 % 18024584
NPT1892 Cell Line H4 Rattus norvegicus Activity = 332.84 % 18024584
NPT1892 Cell Line H4 Rattus norvegicus Activity = 463.81 % 18024584
NPT179 Cell Line A2780 Homo sapiens GI50 = 4400 nM 20153915
NPT397 Cell Line NCI-H460 Homo sapiens GI50 = 3300 nM 20153915
NPT2 Others Unspecified IC50 = 900 nM 20153915
NPT90 Cell Line DU-145 Homo sapiens GI50 = 2100 nM 20153915
NPT2 Others Unspecified IC50 = 6000 nM 20153915
NPT2 Others Unspecified GI50 = 3700 nM 20153915
NPT2 Others Unspecified GI50 = 1700 nM 20153915
NPT83 Cell Line MCF7 Homo sapiens GI50 = 7500 nM 20153915
NPT660 Cell Line SW480 Homo sapiens GI50 = 4500 nM 20153915
NPT762 Cell Line A-431 Homo sapiens GI50 = 2900 nM 20153915
NPT139 Cell Line HT-29 Homo sapiens GI50 = 3200 nM 20153915
NPT65 Cell Line HepG2 Homo sapiens IC50 = 11000 nM 20691337
NPT1086 Cell Line SK-HEP1 Homo sapiens IC50 = 34000 nM 20691337
NPT1135 Cell Line Hepatocyte Rattus norvegicus IC50 = 21000 nM 20691337
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 5011.87 nM 19734910
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 3981.07 nM 19734910
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 3162.28 nM 19734910
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 2511.89 nM 19734910
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 9000 nM 20888768
NPT2 Others Unspecified IC50 = 1800 nM 20888768
NPT2 Others Unspecified IC50 = 200 nM 20888768
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 1122 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 2511.9 nM PubChem BioAssay data set
NPT93 Individual Protein Survival motor neuron protein Homo sapiens Potency = 10000 nM PubChem BioAssay data set
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 5011.9 nM PubChem BioAssay data set
NPT211 Individual Protein Hypoxia-inducible factor 1 alpha Homo sapiens Potency = 2511.9 nM PubChem BioAssay data set
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 5011.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 3162.3 nM PubChem BioAssay data set
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 15848.9 nM PubChem BioAssay data set
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency = 10000 nM PubChem BioAssay data set
NPT443 Individual Protein Histone acetyltransferase GCN5 Homo sapiens Potency 15848.9 nM PubChem BioAssay data set
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens AC50 = 15848.93 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 1018.2 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 2031.5 nM PubChem BioAssay data set
NPT367 Cell Line MDA-N Homo sapiens GI50 2910.72 nM PubChem BioAssay data set
NPT368 Cell Line SN12C Homo sapiens GI50 2009.09 nM PubChem BioAssay data set
NPT369 Cell Line ACHN Homo sapiens GI50 1183.04 nM PubChem BioAssay data set
NPT370 Cell Line NCI-H23 Homo sapiens GI50 5069.91 nM PubChem BioAssay data set
NPT372 Cell Line HOP-92 Homo sapiens GI50 609.54 nM PubChem BioAssay data set
NPT371 Cell Line UO-31 Homo sapiens GI50 2636.33 nM PubChem BioAssay data set
NPT90 Cell Line DU-145 Homo sapiens GI50 1020.94 nM PubChem BioAssay data set
NPT116 Cell Line HL-60 Homo sapiens GI50 1633.05 nM PubChem BioAssay data set
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 972.75 nM PubChem BioAssay data set
NPT374 Cell Line SF-539 Homo sapiens GI50 2041.74 nM PubChem BioAssay data set
NPT111 Cell Line K562 Homo sapiens GI50 2301.44 nM PubChem BioAssay data set
NPT375 Cell Line Malme-3M Homo sapiens GI50 1336.6 nM PubChem BioAssay data set
NPT376 Cell Line A498 Homo sapiens GI50 1124.6 nM PubChem BioAssay data set
NPT112 Cell Line MOLT-4 Homo sapiens GI50 9794.9 nM PubChem BioAssay data set
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 758.58 nM PubChem BioAssay data set
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 6501.3 nM PubChem BioAssay data set
NPT379 Cell Line HOP-62 Homo sapiens GI50 2443.43 nM PubChem BioAssay data set
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 5984.12 nM PubChem BioAssay data set
NPT380 Cell Line U-251 Homo sapiens GI50 1412.54 nM PubChem BioAssay data set
NPT383 Cell Line SNB-19 Homo sapiens GI50 1099.01 nM PubChem BioAssay data set
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 2454.71 nM PubChem BioAssay data set
NPT445 Individual Protein Peripheral myelin protein 22 Rattus norvegicus Potency 3374.7 nM PubChem BioAssay data set
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 1330.45 nM PubChem BioAssay data set
NPT384 Cell Line TK-10 Homo sapiens GI50 312.61 nM PubChem BioAssay data set
NPT385 Cell Line SR Homo sapiens GI50 2606.15 nM PubChem BioAssay data set
NPT323 Cell Line SW-620 Homo sapiens GI50 3837.07 nM PubChem BioAssay data set
NPT386 Cell Line KM12 Homo sapiens GI50 5420.01 nM PubChem BioAssay data set
NPT455 Cell Line NCI-H522 Homo sapiens GI50 935.41 nM PubChem BioAssay data set
NPT387 Cell Line M14 Homo sapiens GI50 1702.16 nM PubChem BioAssay data set
NPT388 Cell Line NCI-H322M Homo sapiens GI50 2018.37 nM PubChem BioAssay data set
NPT445 Individual Protein Peripheral myelin protein 22 Rattus norvegicus Potency 615.9 nM PubChem BioAssay data set
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 2084.49 nM PubChem BioAssay data set
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 2582.26 nM PubChem BioAssay data set
NPT390 Cell Line LOX IMVI Homo sapiens GI50 2233.57 nM PubChem BioAssay data set
NPT457 Cell Line BT-549 Homo sapiens GI50 1698.24 nM PubChem BioAssay data set
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 1452.11 nM PubChem BioAssay data set
NPT391 Cell Line HCC 2998 Homo sapiens GI50 1531.09 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens GI50 918.33 nM PubChem BioAssay data set
NPT392 Cell Line SNB-75 Homo sapiens GI50 472.06 nM PubChem BioAssay data set
NPT393 Cell Line HCT-116 Homo sapiens GI50 1976.97 nM PubChem BioAssay data set
NPT148 Cell Line HCT-15 Homo sapiens GI50 4055.09 nM PubChem BioAssay data set
NPT394 Cell Line EKVX Homo sapiens GI50 449.78 nM PubChem BioAssay data set
NPT395 Cell Line SF-268 Homo sapiens GI50 1766.04 nM PubChem BioAssay data set
NPT306 Cell Line PC-3 Homo sapiens GI50 279.25 nM PubChem BioAssay data set
NPT83 Cell Line MCF7 Homo sapiens GI50 7762.47 nM PubChem BioAssay data set
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 2167.7 nM PubChem BioAssay data set
NPT396 Cell Line T47D Homo sapiens GI50 1682.67 nM PubChem BioAssay data set
NPT397 Cell Line NCI-H460 Homo sapiens GI50 2722.7 nM PubChem BioAssay data set
NPT398 Cell Line UACC-62 Homo sapiens GI50 2118.36 nM PubChem BioAssay data set
NPT308 Cell Line CAKI-1 Homo sapiens GI50 790.68 nM PubChem BioAssay data set
NPT399 Cell Line SF-295 Homo sapiens GI50 1367.73 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6911.1 nM PubChem BioAssay data set
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 1892.34 nM PubChem BioAssay data set
NPT458 Cell Line IGROV-1 Homo sapiens GI50 2157.74 nM PubChem BioAssay data set
NPT402 Cell Line Hs-578T Homo sapiens GI50 1032.76 nM PubChem BioAssay data set
NPT401 Cell Line 786-0 Homo sapiens GI50 1737.8 nM PubChem BioAssay data set
NPT403 Cell Line UACC-257 Homo sapiens GI50 2654.61 nM PubChem BioAssay data set
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 1193.99 nM PubChem BioAssay data set
NPT139 Cell Line HT-29 Homo sapiens GI50 1655.77 nM PubChem BioAssay data set
NPT405 Cell Line NCI-H226 Homo sapiens GI50 1061.7 nM PubChem BioAssay data set
NPT406 Cell Line RXF 393 Homo sapiens GI50 484.17 nM PubChem BioAssay data set
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 3483.37 nM PubChem BioAssay data set
NPT407 Cell Line COLO 205 Homo sapiens GI50 426.58 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 903.5 nM PubChem BioAssay data set
NPT66 Individual Protein Acetylcholinesterase Electrophorus electricus Inhibition = -7.81 % 23062825
NPT67 Individual Protein Cholinesterase Equus caballus Inhibition = -2.13 % 23062825
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 102.45 % 23571415
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 105.74 % 23571415

  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 NPC119838 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
0.9219 High Similarity NPC295256
0.8056 Intermediate Similarity NPC474755
0.7895 Intermediate Similarity NPC474754
0.7671 Intermediate Similarity NPC470243
0.7465 Intermediate Similarity NPC315525
0.7465 Intermediate Similarity NPC135043
0.7407 Intermediate Similarity NPC65133
0.7368 Intermediate Similarity NPC179922
0.7333 Intermediate Similarity NPC109510
0.7317 Intermediate Similarity NPC478111
0.7246 Intermediate Similarity NPC478126
0.7237 Intermediate Similarity NPC125164
0.7183 Intermediate Similarity NPC314103
0.7179 Intermediate Similarity NPC307865
0.716 Intermediate Similarity NPC13494
0.7125 Intermediate Similarity NPC134227
0.7083 Intermediate Similarity NPC215987
0.7083 Intermediate Similarity NPC306805
0.7083 Intermediate Similarity NPC469926
0.7083 Intermediate Similarity NPC157518
0.7073 Intermediate Similarity NPC157328
0.7059 Intermediate Similarity NPC221993
0.7059 Intermediate Similarity NPC471221
0.7037 Intermediate Similarity NPC475951
0.7013 Intermediate Similarity NPC55508
0.6962 Remote Similarity NPC143250
0.6962 Remote Similarity NPC471151
0.6923 Remote Similarity NPC228411
0.6901 Remote Similarity NPC306750
0.6892 Remote Similarity NPC469925
0.6849 Remote Similarity NPC476330
0.6829 Remote Similarity NPC475743
0.6795 Remote Similarity NPC477867
0.6769 Remote Similarity NPC305182
0.6761 Remote Similarity NPC472021
0.6757 Remote Similarity NPC84562
0.6707 Remote Similarity NPC125366
0.6707 Remote Similarity NPC1882
0.6667 Remote Similarity NPC15091
0.6629 Remote Similarity NPC474065
0.6628 Remote Similarity NPC477441
0.6625 Remote Similarity NPC471046
0.6625 Remote Similarity NPC92489
0.662 Remote Similarity NPC472019
0.662 Remote Similarity NPC226602
0.662 Remote Similarity NPC472020
0.6591 Remote Similarity NPC200580
0.6591 Remote Similarity NPC77001
0.6591 Remote Similarity NPC472234
0.6591 Remote Similarity NPC253618
0.6591 Remote Similarity NPC471459
0.6591 Remote Similarity NPC472233
0.6591 Remote Similarity NPC67653
0.6588 Remote Similarity NPC477434
0.6588 Remote Similarity NPC473299
0.6585 Remote Similarity NPC73013
0.6528 Remote Similarity NPC66145
0.6528 Remote Similarity NPC204173
0.6517 Remote Similarity NPC470114
0.6512 Remote Similarity NPC473350
0.6508 Remote Similarity NPC273545
0.6471 Remote Similarity NPC476721
0.6463 Remote Similarity NPC475616
0.6456 Remote Similarity NPC248567
0.6452 Remote Similarity NPC328180
0.6452 Remote Similarity NPC278028
0.6444 Remote Similarity NPC475878
0.6444 Remote Similarity NPC216137
0.6438 Remote Similarity NPC83088
0.6438 Remote Similarity NPC469922
0.6437 Remote Similarity NPC476717
0.6437 Remote Similarity NPC104961
0.6437 Remote Similarity NPC70555
0.6437 Remote Similarity NPC70422
0.6437 Remote Similarity NPC238593
0.6429 Remote Similarity NPC58631
0.6429 Remote Similarity NPC209318
0.6429 Remote Similarity NPC223330
0.642 Remote Similarity NPC475744
0.642 Remote Similarity NPC476985
0.642 Remote Similarity NPC474316
0.642 Remote Similarity NPC474020
0.6418 Remote Similarity NPC314084
0.6406 Remote Similarity NPC145045
0.6406 Remote Similarity NPC282440
0.6406 Remote Similarity NPC105329
0.6406 Remote Similarity NPC52700
0.6406 Remote Similarity NPC63182
0.6404 Remote Similarity NPC477443
0.6404 Remote Similarity NPC477440
0.6395 Remote Similarity NPC79308
0.6395 Remote Similarity NPC34984
0.6395 Remote Similarity NPC9060
0.6395 Remote Similarity NPC25037
0.6395 Remote Similarity NPC181871
0.6395 Remote Similarity NPC319909
0.6392 Remote Similarity NPC473526
0.6392 Remote Similarity NPC473701
0.6389 Remote Similarity NPC475821
0.6389 Remote Similarity NPC9880
0.6389 Remote Similarity NPC230070
0.6389 Remote Similarity NPC87828
0.6375 Remote Similarity NPC317212
0.6375 Remote Similarity NPC215030
0.6374 Remote Similarity NPC472237
0.6374 Remote Similarity NPC472231
0.6374 Remote Similarity NPC228700
0.6374 Remote Similarity NPC472238
0.6374 Remote Similarity NPC472232
0.6353 Remote Similarity NPC212340
0.6351 Remote Similarity NPC474552
0.6344 Remote Similarity NPC116683
0.6344 Remote Similarity NPC193785
0.6341 Remote Similarity NPC477918
0.6341 Remote Similarity NPC469867
0.6333 Remote Similarity NPC477442
0.6333 Remote Similarity NPC477433
0.6333 Remote Similarity NPC477444
0.6322 Remote Similarity NPC477445
0.6322 Remote Similarity NPC474572
0.631 Remote Similarity NPC6823
0.6304 Remote Similarity NPC247877
0.6304 Remote Similarity NPC309127
0.6304 Remote Similarity NPC289004
0.6296 Remote Similarity NPC477934
0.6292 Remote Similarity NPC476435
0.6282 Remote Similarity NPC295788
0.6282 Remote Similarity NPC5714
0.625 Remote Similarity NPC474100
0.625 Remote Similarity NPC475491
0.625 Remote Similarity NPC473775
0.625 Remote Similarity NPC51249
0.625 Remote Similarity NPC475232
0.625 Remote Similarity NPC473699
0.625 Remote Similarity NPC120395
0.625 Remote Similarity NPC469626
0.625 Remote Similarity NPC475260
0.6237 Remote Similarity NPC62407
0.6237 Remote Similarity NPC287354
0.6235 Remote Similarity NPC38642
0.6235 Remote Similarity NPC280781
0.6235 Remote Similarity NPC48756
0.6235 Remote Similarity NPC271572
0.6235 Remote Similarity NPC474870
0.6235 Remote Similarity NPC472230
0.6235 Remote Similarity NPC472229
0.6235 Remote Similarity NPC475665
0.6234 Remote Similarity NPC469868
0.6222 Remote Similarity NPC194642
0.6222 Remote Similarity NPC117405
0.6222 Remote Similarity NPC471222
0.6222 Remote Similarity NPC52198
0.6222 Remote Similarity NPC12872
0.6222 Remote Similarity NPC168679
0.622 Remote Similarity NPC152754
0.622 Remote Similarity NPC477932
0.622 Remote Similarity NPC477933
0.622 Remote Similarity NPC476987
0.622 Remote Similarity NPC59602
0.6211 Remote Similarity NPC274695
0.6211 Remote Similarity NPC211087
0.6211 Remote Similarity NPC253995
0.6207 Remote Similarity NPC470011
0.6207 Remote Similarity NPC471044
0.6207 Remote Similarity NPC101138
0.6207 Remote Similarity NPC51135
0.6207 Remote Similarity NPC25802
0.6207 Remote Similarity NPC291310
0.6207 Remote Similarity NPC82492
0.6207 Remote Similarity NPC473336
0.6196 Remote Similarity NPC474379
0.6196 Remote Similarity NPC476189
0.619 Remote Similarity NPC19841
0.619 Remote Similarity NPC176500
0.6186 Remote Similarity NPC244969
0.6186 Remote Similarity NPC213528
0.618 Remote Similarity NPC314364
0.618 Remote Similarity NPC51662
0.618 Remote Similarity NPC201658
0.6176 Remote Similarity NPC291724
0.6176 Remote Similarity NPC274261
0.6173 Remote Similarity NPC48641
0.617 Remote Similarity NPC475765
0.617 Remote Similarity NPC475785
0.6163 Remote Similarity NPC476984
0.6163 Remote Similarity NPC475395
0.6163 Remote Similarity NPC226988
0.6154 Remote Similarity NPC319007
0.6154 Remote Similarity NPC153853
0.6154 Remote Similarity NPC88337
0.6154 Remote Similarity NPC253144
0.6154 Remote Similarity NPC475211
0.6154 Remote Similarity NPC475776
0.6145 Remote Similarity NPC108014
0.6145 Remote Similarity NPC207010
0.6145 Remote Similarity NPC317913
0.6145 Remote Similarity NPC169389
0.6136 Remote Similarity NPC62572
0.6136 Remote Similarity NPC477205
0.6129 Remote Similarity NPC206878

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC119838 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 NPD229 Approved
0.9219 High Similarity NPD9496 Clinical (unspecified phase)
0.6421 Remote Similarity NPD1700 Approved
0.6145 Remote Similarity NPD6116 Phase 1
0.6143 Remote Similarity NPD3729 Clinical (unspecified phase)
0.6125 Remote Similarity NPD5777 Approved
0.6024 Remote Similarity NPD6117 Approved
0.5942 Remote Similarity NPD9638 Phase 2
0.5938 Remote Similarity NPD387 Clinical (unspecified phase)
0.5914 Remote Similarity NPD8034 Phase 2
0.5914 Remote Similarity NPD8035 Phase 2
0.59 Remote Similarity NPD4056 Clinical (unspecified phase)
0.59 Remote Similarity NPD4057 Clinical (unspecified phase)
0.5895 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5882 Remote Similarity NPD4238 Approved
0.5882 Remote Similarity NPD6697 Approved
0.5882 Remote Similarity NPD6118 Approved
0.5882 Remote Similarity NPD6114 Approved
0.5882 Remote Similarity NPD6115 Approved
0.5882 Remote Similarity NPD4802 Phase 2
0.5783 Remote Similarity NPD6113 Clinical (unspecified phase)
0.5778 Remote Similarity NPD1694 Approved
0.5758 Remote Similarity NPD2699 Approved
0.5735 Remote Similarity NPD6125 Clinical (unspecified phase)
0.5735 Remote Similarity NPD2266 Phase 2
0.5733 Remote Similarity NPD3198 Approved
0.5714 Remote Similarity NPD3702 Approved
0.5694 Remote Similarity NPD615 Clinical (unspecified phase)
0.5682 Remote Similarity NPD1780 Approved
0.5682 Remote Similarity NPD1779 Approved
0.5625 Remote Similarity NPD7900 Approved
0.5625 Remote Similarity NPD7901 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   5944
ChEMBL   CHEMBL48449
ZINC  

Physicochemical Properties

Molecular Weight:  196.07
ALogP:  -0.5011
MLogP:  2.12
XLogP:  -0.117
# Rotatable Bonds:  2
Polar Surface Area:  52.6
# H-Bond Aceptor:  4
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  14

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