Natural Product: NPC230064

Natural Product ID:  NPC230064
Common Name:   24-Methyl-12,24,25-Trioxoscalar-16-En-22-Oic Acid
IUPAC Name:   (4aR,4bS,6aS,7S,10aS,10bS,12aS)-8-acetyl-7-formyl-1,1,6a,10b-tetramethyl-6-oxo-3,4,4b,5,7,10,10a,11,12,12a-decahydro-2H-chrysene-4a-carboxylic acid
Synonyms:  
Molecular Formula:   C26H36O5
Standard InCHIKey:  AEDXHIJSHUQOIU-ZGBZVGAJSA-N
Standard InCHI:  InChI=1S/C26H36O5/c1-15(28)16-7-8-19-24(4)12-9-18-23(2,3)10-6-11-26(18,22(30)31)20(24)13-21(29)25(19,5)17(16)14-27/h7,14,17-20H,6,8-13H2,1-5H3,(H,30,31)/t17-,18-,19-,20-,24-,25+,26+/m0/s1
Canonical SMILES:  O=C[C@H]1C(=CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@@]1(CCCC2(C)C)C(=O)O)C(=O)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
NPO33257 lendenfeldia sp. Species Thorectidae Eukaryota Indonesia PMID[17958396]
NPO33170 lendenfeldia chondrodes Species Thorectidae Eukaryota Palau PMID[9917306]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT392 Cell Line SNB-75 Homo sapiens LC50 = 5888.44 nM 16413779
NPT392 Cell Line SNB-75 Homo sapiens TGI = 3311.31 nM 16413779
NPT392 Cell Line SNB-75 Homo sapiens GI50 = 1819.7 nM 21530248
NPT395 Cell Line SF-268 Homo sapiens TGI = 2951.21 nM 10.1016/S0960-894X(01)80881-7
NPT395 Cell Line SF-268 Homo sapiens LC50 = 7244.36 nM 10.1016/S0960-894X(01)80881-7
NPT398 Cell Line UACC-62 Homo sapiens TGI = 3235.94 nM PubChem BioAssay data set
NPT398 Cell Line UACC-62 Homo sapiens GI50 = 1737.8 nM PubChem BioAssay data set
NPT398 Cell Line UACC-62 Homo sapiens LC50 = 5888.44 nM PubChem BioAssay data set
NPT397 Cell Line NCI-H460 Homo sapiens LC50 = 8709.64 nM 19467877
NPT397 Cell Line NCI-H460 Homo sapiens GI50 = 1659.59 nM 19467877
NPT397 Cell Line NCI-H460 Homo sapiens TGI = 3801.89 nM 19467877
NPT146 Cell Line SK-OV-3 Homo sapiens LC50 = 37153.52 nM 17958396
NPT146 Cell Line SK-OV-3 Homo sapiens TGI = 10232.93 nM 17958396
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 = 3019.95 nM 17958396
NPT148 Cell Line HCT-15 Homo sapiens LC50 = 5248.07 nM 26287401
NPT148 Cell Line HCT-15 Homo sapiens TGI = 2137.96 nM 26287401
NPT148 Cell Line HCT-15 Homo sapiens GI50 = 758.58 nM 26287401
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 = 1400 nM PubChem BioAssay data set
NPT90 Cell Line DU-145 Homo sapiens LC50 = 5495.41 nM 22647719
NPT368 Cell Line SN12C Homo sapiens LC50 = 6456.54 nM 21314138
NPT368 Cell Line SN12C Homo sapiens GI50 = 1548.82 nM 21314138
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 = 812.83 nM 11495582
NPT456 Cell Line OVCAR-4 Homo sapiens TGI = 4677.35 nM 11495582
NPT455 Cell Line NCI-H522 Homo sapiens TGI = 4168.69 nM DrugMatrix in vitro pharmacology data
NPT455 Cell Line NCI-H522 Homo sapiens GI50 = 1737.8 nM DrugMatrix in vitro pharmacology data
NPT112 Cell Line MOLT-4 Homo sapiens TGI = 912.01 nM PubChem BioAssay data set
NPT112 Cell Line MOLT-4 Homo sapiens LC50 = 4466.84 nM PubChem BioAssay data set
NPT370 Cell Line NCI-H23 Homo sapiens LC50 = 9120.11 nM Open TG-GATES in vivo data: Hematology
NPT2 Others Unspecified IC50 = 640 nM PubChem BioAssay data set
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 = 1659.59 nM 17958396
NPT82 Cell Line MDA-MB-231 Homo sapiens TGI = 3235.94 nM 17958396
NPT82 Cell Line MDA-MB-231 Homo sapiens LC50 = 6309.57 nM 17958396
NPT368 Cell Line SN12C Homo sapiens TGI = 3162.28 nM 18951805
NPT383 Cell Line SNB-19 Homo sapiens TGI = 11220.18 nM 23376010
NPT383 Cell Line SNB-19 Homo sapiens GI50 = 57543.99 nM 23376010
NPT399 Cell Line SF-295 Homo sapiens GI50 = 1445.44 nM DrugMatrix in vitro pharmacology data
NPT399 Cell Line SF-295 Homo sapiens LC50 = 6918.31 nM DrugMatrix in vitro pharmacology data
NPT399 Cell Line SF-295 Homo sapiens TGI = 3162.28 nM DrugMatrix in vitro pharmacology data
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 = 1445.44 nM 23869482
NPT373 Cell Line SK-MEL-5 Homo sapiens TGI = 2754.23 nM 23869482
NPT388 Cell Line NCI-H322M Homo sapiens LC50 = 42657.95 nM 15104486
NPT405 Cell Line NCI-H226 Homo sapiens GI50 = 1819.7 nM 16643040
NPT139 Cell Line HT-29 Homo sapiens TGI = 1621.81 nM PubChem BioAssay data set
NPT139 Cell Line HT-29 Homo sapiens LC50 = 100000 nM PubChem BioAssay data set
NPT139 Cell Line HT-29 Homo sapiens GI50 = 257.04 nM 24175613
NPT374 Cell Line SF-539 Homo sapiens GI50 = 741.31 nM 25730346
NPT374 Cell Line SF-539 Homo sapiens LC50 = 4570.88 nM 15104492
NPT396 Cell Line T47D Homo sapiens IC50 = 1900 nM PubChem BioAssay data set
NPT385 Cell Line SR Homo sapiens TGI = 1862.09 nM 16499322
NPT385 Cell Line SR Homo sapiens LC50 = 6760.83 nM 16499322
NPT83 Cell Line MCF7 Homo sapiens GI50 = 812.83 nM PubChem BioAssay data set
NPT401 Cell Line 786-0 Homo sapiens LC50 = 4365.16 nM 18271551
NPT401 Cell Line 786-0 Homo sapiens GI50 = 602.56 nM 9644059
NPT389 Cell Line RPMI-8226 Homo sapiens TGI = 2344.23 nM 23558238
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 = 602.56 nM 23558238
NPT389 Cell Line RPMI-8226 Homo sapiens LC50 = 12882.5 nM 11374944
NPT83 Cell Line MCF7 Homo sapiens LC50 = 51286.14 nM 19117486
NPT2 Others Unspecified GI50 = 1737.8 nM 15165134
NPT2 Others Unspecified LC50 = 19054.61 nM 11421751
NPT374 Cell Line SF-539 Homo sapiens TGI = 2041.74 nM 20795741
NPT306 Cell Line PC-3 Homo sapiens GI50 = 977.24 nM 18955526
NPT306 Cell Line PC-3 Homo sapiens TGI = 3630.78 nM 18955526
NPT306 Cell Line PC-3 Homo sapiens LC50 = 18197.01 nM 19581457
NPT379 Cell Line HOP-62 Homo sapiens TGI = 2754.23 nM 20713660
NPT379 Cell Line HOP-62 Homo sapiens GI50 = 1348.96 nM 20713660
NPT5842 Organism Mytilus edulis Mytilus edulis Activity = 100 % DrugMatrix in vitro pharmacology data
NPT376 Cell Line A498 Homo sapiens LC50 = 15848.93 nM 10.1007/s00044-013-0567-7
NPT376 Cell Line A498 Homo sapiens TGI = 3630.78 nM 10.1007/s00044-013-0567-7
NPT376 Cell Line A498 Homo sapiens GI50 = 1122.02 nM 10.1007/s00044-012-0154-3
NPT386 Cell Line KM12 Homo sapiens GI50 = 1412.54 nM 16441077
NPT386 Cell Line KM12 Homo sapiens LC50 = 21379.62 nM 23628332
NPT386 Cell Line KM12 Homo sapiens TGI = 3890.45 nM 16643040
NPT81 Cell Line A549 Homo sapiens TGI = 12589.25 nM 16417306
NPT378 Cell Line NCI/ADR-RES Homo sapiens TGI = 4073.8 nM 16417306
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 = 1905.46 nM 16417306
NPT2 Others Unspecified IC50 = 500 nM 19835393
NPT388 Cell Line NCI-H322M Homo sapiens TGI = 10471.29 nM 18597527
NPT388 Cell Line NCI-H322M Homo sapiens GI50 = 3548.13 nM 18280170
NPT458 Cell Line IGROV-1 Homo sapiens LC50 = 50118.72 nM 25495797
NPT90 Cell Line DU-145 Homo sapiens GI50 = 1318.26 nM 10.6019/CHEMBL1201861
NPT111 Cell Line K562 Homo sapiens GI50 = 2041.74 nM 10.6019/CHEMBL1201861
NPT111 Cell Line K562 Homo sapiens TGI = 5011.87 nM 10.6019/CHEMBL1201861
NPT111 Cell Line K562 Homo sapiens LC50 = 20892.96 nM 10.6019/CHEMBL1201861
NPT116 Cell Line HL-60 Homo sapiens LC50 = 6309.57 nM 10.6019/CHEMBL1201861
NPT116 Cell Line HL-60 Homo sapiens TGI = 1380.38 nM 10.6019/CHEMBL1201861
NPT391 Cell Line HCC 2998 Homo sapiens TGI = 3019.95 nM 8289059
NPT391 Cell Line HCC 2998 Homo sapiens LC50 = 5623.41 nM 8289059
NPT391 Cell Line HCC 2998 Homo sapiens GI50 = 1621.81 nM 8289059
NPT371 Cell Line UO-31 Homo sapiens TGI = 2570.4 nM 22731844
NPT396 Cell Line T47D Homo sapiens IC50 = 3300 nM 10.1007/s00044-010-9467-2
NPT369 Cell Line ACHN Homo sapiens GI50 = 478.63 nM 8389875
NPT400 Cell Line MDA-MB-435 Homo sapiens TGI = 3090.3 nM 15189040
NPT400 Cell Line MDA-MB-435 Homo sapiens LC50 = 6165.95 nM 15189040
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 = 1548.82 nM 15189040
NPT393 Cell Line HCT-116 Homo sapiens LC50 = 4073.8 nM 22682920
NPT387 Cell Line M14 Homo sapiens TGI = 3548.13 nM 23182091
NPT387 Cell Line M14 Homo sapiens LC50 = 6918.31 nM 23182091
NPT387 Cell Line M14 Homo sapiens GI50 = 1819.7 nM 23182091
NPT403 Cell Line UACC-257 Homo sapiens GI50 = 2398.83 nM 10.6019/CHEMBL1201861
NPT116 Cell Line HL-60 Homo sapiens GI50 = 281.84 nM Open TG-GATES in vivo data: Biochemistry
NPT371 Cell Line UO-31 Homo sapiens GI50 = 1202.26 nM DrugMatrix in vivo data: Biochemistry
NPT371 Cell Line UO-31 Homo sapiens LC50 = 5623.41 nM DrugMatrix in vivo data: Biochemistry
NPT379 Cell Line HOP-62 Homo sapiens LC50 = 5754.4 nM DrugMatrix in vivo data: Biochemistry
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 = 1500 nM 25847767
NPT396 Cell Line T47D Homo sapiens IC50 = 1400 nM 25847767
NPT372 Cell Line HOP-92 Homo sapiens GI50 = 1905.46 nM 22858297
NPT457 Cell Line BT-549 Homo sapiens TGI = 2754.23 nM 18314943
NPT457 Cell Line BT-549 Homo sapiens LC50 = 6165.95 nM 18314943
NPT5842 Organism Mytilus edulis Mytilus edulis Activity = 95 % 23398362
NPT396 Cell Line T47D Homo sapiens GI50 = 1174.9 nM 23398362
NPT396 Cell Line T47D Homo sapiens LC50 = 85113.8 nM 23398362
NPT396 Cell Line T47D Homo sapiens TGI = 6606.93 nM 23398362
NPT455 Cell Line NCI-H522 Homo sapiens LC50 = 11220.18 nM 23398362
NPT383 Cell Line SNB-19 Homo sapiens LC50 = 3019.95 nM 20634081
NPT406 Cell Line RXF 393 Homo sapiens TGI = 2570.4 nM 12398531
NPT406 Cell Line RXF 393 Homo sapiens GI50 = 1174.9 nM 12398531
NPT323 Cell Line SW-620 Homo sapiens TGI = 1122.02 nM 17417907
NPT323 Cell Line SW-620 Homo sapiens LC50 = 3388.44 nM 17417907
NPT323 Cell Line SW-620 Homo sapiens GI50 = 323.59 nM 19848432
NPT377 Cell Line OVCAR-3 Homo sapiens TGI = 1023.29 nM 16908136
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 = 295.12 nM 17263523
NPT377 Cell Line OVCAR-3 Homo sapiens LC50 = 3467.37 nM 17263523
NPT170 Cell Line SK-MEL-28 Homo sapiens LC50 = 4466.84 nM 18512987
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 = 354.81 nM 18550377
NPT170 Cell Line SK-MEL-28 Homo sapiens TGI = 1348.96 nM 18550377
NPT458 Cell Line IGROV-1 Homo sapiens GI50 = 2570.4 nM 18644961
NPT458 Cell Line IGROV-1 Homo sapiens TGI = 8128.31 nM 20817362
NPT370 Cell Line NCI-H23 Homo sapiens GI50 = 1995.26 nM 21591758
NPT370 Cell Line NCI-H23 Homo sapiens TGI = 4265.8 nM 21591758
NPT112 Cell Line MOLT-4 Homo sapiens GI50 = 257.04 nM PubChem BioAssay data set
NPT407 Cell Line COLO 205 Homo sapiens GI50 = 794.33 nM 23792317
NPT394 Cell Line EKVX Homo sapiens GI50 = 2137.96 nM 24906512
NPT394 Cell Line EKVX Homo sapiens LC50 = 25118.86 nM 25007124
NPT394 Cell Line EKVX Homo sapiens TGI = 5623.41 nM 25007124
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 = 1862.09 nM 22439674
NPT382 Cell Line OVCAR-5 Homo sapiens LC50 = 8912.51 nM 22439674
NPT393 Cell Line HCT-116 Homo sapiens GI50 = 467.74 nM 10.1039/C2MD20076G
NPT380 Cell Line U-251 Homo sapiens LC50 = 5011.87 nM 23149227
NPT385 Cell Line SR Homo sapiens GI50 = 457.09 nM PubChem BioAssay data set
NPT83 Cell Line MCF7 Homo sapiens TGI = 9332.54 nM 23316950
NPT375 Cell Line Malme-3M Homo sapiens GI50 = 1621.81 nM 25945867
NPT375 Cell Line Malme-3M Homo sapiens LC50 = 6760.83 nM 25945867
NPT375 Cell Line Malme-3M Homo sapiens TGI = 3311.31 nM 15387649
NPT308 Cell Line CAKI-1 Homo sapiens LC50 = 12882.5 nM 16933872
NPT308 Cell Line CAKI-1 Homo sapiens TGI = 2454.71 nM 12502324
NPT308 Cell Line CAKI-1 Homo sapiens GI50 = 645.65 nM 9868148
NPT457 Cell Line BT-549 Homo sapiens GI50 = 1258.93 nM 17261619
NPT456 Cell Line OVCAR-4 Homo sapiens LC50 = 56234.13 nM 15646539
NPT372 Cell Line HOP-92 Homo sapiens TGI = 3715.35 nM 15620246
NPT372 Cell Line HOP-92 Homo sapiens LC50 = 7413.1 nM 15620246
NPT369 Cell Line ACHN Homo sapiens LC50 = 4168.69 nM 18341287
NPT369 Cell Line ACHN Homo sapiens TGI = 1698.24 nM 18341287
NPT380 Cell Line U-251 Homo sapiens GI50 = 1230.27 nM 12662097
NPT380 Cell Line U-251 Homo sapiens TGI = 2454.71 nM 12662097
NPT395 Cell Line SF-268 Homo sapiens GI50 = 1202.26 nM 10.6019/CHEMBL3301361
NPT81 Cell Line A549 Homo sapiens GI50 = 2570.4 nM DrugMatrix in vivo data: Pathology
NPT81 Cell Line A549 Homo sapiens LC50 = 74131.02 nM DrugMatrix in vivo data: Pathology
NPT378 Cell Line NCI/ADR-RES Homo sapiens LC50 = 8912.51 nM PubChem BioAssay data set
NPT403 Cell Line UACC-257 Homo sapiens LC50 = 42657.95 nM 19627125
NPT403 Cell Line UACC-257 Homo sapiens TGI = 6456.54 nM 7996553
NPT147 Cell Line SK-MEL-2 Homo sapiens LC50 = 37153.52 nM 16038541
NPT147 Cell Line SK-MEL-2 Homo sapiens TGI = 5248.07 nM 16038541
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 = 2398.83 nM 16038541
NPT405 Cell Line NCI-H226 Homo sapiens TGI = 3801.89 nM 15711537
NPT401 Cell Line 786-0 Homo sapiens TGI = 1905.46 nM 19654408
NPT2 Others Unspecified TGI = 4365.16 nM 19654408
NPT381 Cell Line OVCAR-8 Homo sapiens LC50 = 100000 nM 22037378
NPT381 Cell Line OVCAR-8 Homo sapiens TGI = 3630.78 nM 22037378
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 = 1318.26 nM 22037378
NPT393 Cell Line HCT-116 Homo sapiens TGI = 1621.81 nM 25625428
NPT90 Cell Line DU-145 Homo sapiens TGI = 2691.53 nM 18991460
NPT390 Cell Line LOX IMVI Homo sapiens GI50 = 1445.44 nM 9873632
NPT390 Cell Line LOX IMVI Homo sapiens TGI = 2818.38 nM 9873632
NPT390 Cell Line LOX IMVI Homo sapiens LC50 = 5623.41 nM 9873632
NPT407 Cell Line COLO 205 Homo sapiens TGI = 2570.4 nM 23062712
NPT407 Cell Line COLO 205 Homo sapiens LC50 = 7413.1 nM 23085773
NPT373 Cell Line SK-MEL-5 Homo sapiens LC50 = 5248.07 nM 25443644
NPT382 Cell Line OVCAR-5 Homo sapiens TGI = 4073.8 nM 10869199
NPT384 Cell Line TK-10 Homo sapiens LC50 = 6606.93 nM 15165138
NPT384 Cell Line TK-10 Homo sapiens TGI = 2818.38 nM 27128177
NPT384 Cell Line TK-10 Homo sapiens GI50 = 1174.9 nM 27128177

  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 NPC230064 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
0.9535 High Similarity NPC184663
0.9535 High Similarity NPC469546
0.9091 High Similarity NPC477973
0.8837 High Similarity NPC307258
0.8824 High Similarity NPC278459
0.8824 High Similarity NPC90055
0.8824 High Similarity NPC471898
0.8791 High Similarity NPC151722
0.8778 High Similarity NPC252737
0.8764 High Similarity NPC474474
0.8736 High Similarity NPC96095
0.8721 High Similarity NPC238991
0.8721 High Similarity NPC302661
0.8652 High Similarity NPC476409
0.8636 High Similarity NPC2709
0.8636 High Similarity NPC474537
0.8621 High Similarity NPC102197
0.8605 High Similarity NPC221647
0.8602 High Similarity NPC274417
0.8571 High Similarity NPC476437
0.8571 High Similarity NPC476369
0.8557 High Similarity NPC282233
0.8557 High Similarity NPC95585
0.8511 High Similarity NPC5532
0.8511 High Similarity NPC469545
0.8511 High Similarity NPC61369
0.8495 Intermediate Similarity NPC269729
0.8488 Intermediate Similarity NPC37038
0.8488 Intermediate Similarity NPC104545
0.8478 Intermediate Similarity NPC4036
0.8478 Intermediate Similarity NPC65120
0.8478 Intermediate Similarity NPC158030
0.8478 Intermediate Similarity NPC145067
0.8478 Intermediate Similarity NPC233455
0.8471 Intermediate Similarity NPC115515
0.8471 Intermediate Similarity NPC260385
0.8471 Intermediate Similarity NPC110094
0.8471 Intermediate Similarity NPC280654
0.8471 Intermediate Similarity NPC59436
0.8444 Intermediate Similarity NPC158141
0.8444 Intermediate Similarity NPC173089
0.8421 Intermediate Similarity NPC473456
0.8404 Intermediate Similarity NPC139570
0.8391 Intermediate Similarity NPC267691
0.8391 Intermediate Similarity NPC274050
0.8391 Intermediate Similarity NPC162632
0.8391 Intermediate Similarity NPC263272
0.8387 Intermediate Similarity NPC214756
0.8387 Intermediate Similarity NPC295643
0.8387 Intermediate Similarity NPC476416
0.8387 Intermediate Similarity NPC272075
0.8372 Intermediate Similarity NPC231431
0.8372 Intermediate Similarity NPC199595
0.837 Intermediate Similarity NPC101651
0.837 Intermediate Similarity NPC159748
0.837 Intermediate Similarity NPC328141
0.8353 Intermediate Similarity NPC107039
0.8353 Intermediate Similarity NPC471899
0.8353 Intermediate Similarity NPC165711
0.8353 Intermediate Similarity NPC471897
0.8352 Intermediate Similarity NPC1753
0.8352 Intermediate Similarity NPC206060
0.8352 Intermediate Similarity NPC474511
0.8352 Intermediate Similarity NPC474925
0.8333 Intermediate Similarity NPC471966
0.8333 Intermediate Similarity NPC194196
0.8333 Intermediate Similarity NPC158393
0.8333 Intermediate Similarity NPC324063
0.8316 Intermediate Similarity NPC471039
0.8298 Intermediate Similarity NPC471040
0.8298 Intermediate Similarity NPC74751
0.8298 Intermediate Similarity NPC476415
0.8295 Intermediate Similarity NPC251779
0.8295 Intermediate Similarity NPC69101
0.8276 Intermediate Similarity NPC477057
0.8276 Intermediate Similarity NPC26139
0.8276 Intermediate Similarity NPC2482
0.8261 Intermediate Similarity NPC281524
0.8261 Intermediate Similarity NPC474700
0.8256 Intermediate Similarity NPC74410
0.8247 Intermediate Similarity NPC475392
0.8247 Intermediate Similarity NPC475202
0.8247 Intermediate Similarity NPC475385
0.8242 Intermediate Similarity NPC93778
0.8235 Intermediate Similarity NPC89294
0.8235 Intermediate Similarity NPC180886
0.8222 Intermediate Similarity NPC473038
0.8222 Intermediate Similarity NPC29447
0.8222 Intermediate Similarity NPC474680
0.8211 Intermediate Similarity NPC139459
0.8211 Intermediate Similarity NPC148523
0.8202 Intermediate Similarity NPC105803
0.8202 Intermediate Similarity NPC200752
0.8202 Intermediate Similarity NPC70834
0.8191 Intermediate Similarity NPC263780
0.8191 Intermediate Similarity NPC298554
0.8182 Intermediate Similarity NPC142244
0.8182 Intermediate Similarity NPC3915
0.8172 Intermediate Similarity NPC46441
0.8172 Intermediate Similarity NPC291028
0.8172 Intermediate Similarity NPC193750
0.8172 Intermediate Similarity NPC198818
0.8161 Intermediate Similarity NPC16394
0.8152 Intermediate Similarity NPC182797
0.8152 Intermediate Similarity NPC473229
0.8152 Intermediate Similarity NPC52169
0.814 Intermediate Similarity NPC472300
0.8132 Intermediate Similarity NPC229717
0.8125 Intermediate Similarity NPC167193
0.8125 Intermediate Similarity NPC472941
0.8125 Intermediate Similarity NPC456
0.8125 Intermediate Similarity NPC98874
0.8125 Intermediate Similarity NPC472806
0.8111 Intermediate Similarity NPC156981
0.8111 Intermediate Similarity NPC476412
0.8105 Intermediate Similarity NPC474529
0.8105 Intermediate Similarity NPC222047
0.8105 Intermediate Similarity NPC209868
0.809 Intermediate Similarity NPC142683
0.809 Intermediate Similarity NPC320514
0.809 Intermediate Similarity NPC310989
0.8085 Intermediate Similarity NPC105189
0.8085 Intermediate Similarity NPC474525
0.8085 Intermediate Similarity NPC38754
0.8085 Intermediate Similarity NPC174167
0.8085 Intermediate Similarity NPC471588
0.8085 Intermediate Similarity NPC470036
0.8085 Intermediate Similarity NPC6255
0.8068 Intermediate Similarity NPC267517
0.8068 Intermediate Similarity NPC474956
0.8065 Intermediate Similarity NPC143232
0.8065 Intermediate Similarity NPC262043
0.8065 Intermediate Similarity NPC61543
0.8065 Intermediate Similarity NPC225585
0.8065 Intermediate Similarity NPC293048
0.8065 Intermediate Similarity NPC64872
0.8065 Intermediate Similarity NPC112454
0.8065 Intermediate Similarity NPC25906
0.8065 Intermediate Similarity NPC127689
0.8065 Intermediate Similarity NPC198664
0.8065 Intermediate Similarity NPC290972
0.8065 Intermediate Similarity NPC59263
0.8065 Intermediate Similarity NPC274330
0.8065 Intermediate Similarity NPC121798
0.8065 Intermediate Similarity NPC263393
0.8065 Intermediate Similarity NPC270768
0.8065 Intermediate Similarity NPC130520
0.8065 Intermediate Similarity NPC234346
0.8061 Intermediate Similarity NPC287833
0.8061 Intermediate Similarity NPC51370
0.8046 Intermediate Similarity NPC476810
0.8046 Intermediate Similarity NPC321514
0.8043 Intermediate Similarity NPC130577
0.8043 Intermediate Similarity NPC98442
0.8043 Intermediate Similarity NPC477228
0.8043 Intermediate Similarity NPC96496
0.8043 Intermediate Similarity NPC242468
0.8043 Intermediate Similarity NPC51700
0.8043 Intermediate Similarity NPC171203
0.8043 Intermediate Similarity NPC142415
0.8043 Intermediate Similarity NPC88716
0.8043 Intermediate Similarity NPC136948
0.8043 Intermediate Similarity NPC307426
0.8043 Intermediate Similarity NPC18064
0.8043 Intermediate Similarity NPC71507
0.8043 Intermediate Similarity NPC68160
0.8043 Intermediate Similarity NPC102683
0.8043 Intermediate Similarity NPC293564
0.8041 Intermediate Similarity NPC170131
0.8041 Intermediate Similarity NPC89225
0.8041 Intermediate Similarity NPC26413
0.8022 Intermediate Similarity NPC469948
0.8022 Intermediate Similarity NPC11711
0.8022 Intermediate Similarity NPC123319
0.8022 Intermediate Similarity NPC142649
0.8022 Intermediate Similarity NPC311702
0.8022 Intermediate Similarity NPC94531
0.8021 Intermediate Similarity NPC147232
0.8021 Intermediate Similarity NPC476174
0.8 Intermediate Similarity NPC49019
0.8 Intermediate Similarity NPC211641
0.8 Intermediate Similarity NPC118490
0.8 Intermediate Similarity NPC179208
0.8 Intermediate Similarity NPC53733
0.8 Intermediate Similarity NPC169343
0.7979 Intermediate Similarity NPC290614
0.7979 Intermediate Similarity NPC111110
0.7979 Intermediate Similarity NPC120968
0.7979 Intermediate Similarity NPC210037
0.7979 Intermediate Similarity NPC126369
0.7979 Intermediate Similarity NPC273621
0.7979 Intermediate Similarity NPC470589
0.7979 Intermediate Similarity NPC474728
0.7979 Intermediate Similarity NPC227467
0.7979 Intermediate Similarity NPC130278
0.7979 Intermediate Similarity NPC120840
0.7979 Intermediate Similarity NPC477872
0.7979 Intermediate Similarity NPC18872
0.7979 Intermediate Similarity NPC113989
0.7979 Intermediate Similarity NPC7260

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC230064 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
0.8478 Intermediate Similarity NPD7515 Phase 2
0.8316 Intermediate Similarity NPD7614 Phase 1
0.8298 Intermediate Similarity NPD7748 Approved
0.8229 Intermediate Similarity NPD7902 Approved
0.8065 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7957 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7938 Intermediate Similarity NPD7732 Phase 3
0.7917 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7917 Intermediate Similarity NPD7900 Approved
0.7865 Intermediate Similarity NPD4695 Discontinued
0.7812 Intermediate Similarity NPD6399 Phase 3
0.7778 Intermediate Similarity NPD5696 Approved
0.7766 Intermediate Similarity NPD5737 Approved
0.7766 Intermediate Similarity NPD6672 Approved
0.7755 Intermediate Similarity NPD4697 Phase 3
0.7742 Intermediate Similarity NPD6684 Approved
0.7742 Intermediate Similarity NPD7334 Approved
0.7742 Intermediate Similarity NPD7521 Approved
0.7742 Intermediate Similarity NPD6409 Approved
0.7742 Intermediate Similarity NPD7146 Approved
0.7742 Intermediate Similarity NPD5330 Approved
0.7717 Intermediate Similarity NPD3666 Approved
0.7717 Intermediate Similarity NPD3133 Approved
0.7717 Intermediate Similarity NPD3665 Phase 1
0.7708 Intermediate Similarity NPD6079 Approved
0.7684 Intermediate Similarity NPD5328 Approved
0.7677 Intermediate Similarity NPD6083 Phase 2
0.7677 Intermediate Similarity NPD6084 Phase 2
0.766 Intermediate Similarity NPD3573 Approved
0.7653 Intermediate Similarity NPD5210 Approved
0.7653 Intermediate Similarity NPD4629 Approved
0.7579 Intermediate Similarity NPD6903 Approved
0.7553 Intermediate Similarity NPD3618 Phase 1
0.7527 Intermediate Similarity NPD4786 Approved
0.75 Intermediate Similarity NPD4753 Phase 2
0.75 Intermediate Similarity NPD4221 Approved
0.75 Intermediate Similarity NPD3667 Approved
0.75 Intermediate Similarity NPD4223 Phase 3
0.7475 Intermediate Similarity NPD5695 Phase 3
0.7447 Intermediate Similarity NPD5329 Approved
0.74 Intermediate Similarity NPD5222 Approved
0.74 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.74 Intermediate Similarity NPD5221 Approved
0.7368 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7358 Intermediate Similarity NPD6899 Approved
0.7358 Intermediate Similarity NPD6881 Approved
0.7347 Intermediate Similarity NPD5284 Approved
0.7347 Intermediate Similarity NPD5281 Approved
0.734 Intermediate Similarity NPD4197 Approved
0.7333 Intermediate Similarity NPD7128 Approved
0.7333 Intermediate Similarity NPD5739 Approved
0.7333 Intermediate Similarity NPD6675 Approved
0.7333 Intermediate Similarity NPD6402 Approved
0.7327 Intermediate Similarity NPD5173 Approved
0.732 Intermediate Similarity NPD6080 Approved
0.732 Intermediate Similarity NPD6904 Approved
0.732 Intermediate Similarity NPD6673 Approved
0.7315 Intermediate Similarity NPD6650 Approved
0.7315 Intermediate Similarity NPD6649 Approved
0.7312 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.729 Intermediate Similarity NPD6373 Approved
0.729 Intermediate Similarity NPD6372 Approved
0.7264 Intermediate Similarity NPD5697 Approved
0.7263 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7253 Intermediate Similarity NPD3617 Approved
0.7234 Intermediate Similarity NPD4788 Approved
0.7222 Intermediate Similarity NPD6883 Approved
0.7222 Intermediate Similarity NPD7102 Approved
0.7222 Intermediate Similarity NPD7290 Approved
0.7196 Intermediate Similarity NPD6011 Approved
0.7196 Intermediate Similarity NPD7320 Approved
0.7188 Intermediate Similarity NPD4623 Approved
0.7188 Intermediate Similarity NPD4138 Approved
0.7188 Intermediate Similarity NPD4688 Approved
0.7188 Intermediate Similarity NPD4519 Discontinued
0.7188 Intermediate Similarity NPD4693 Phase 3
0.7188 Intermediate Similarity NPD4690 Approved
0.7188 Intermediate Similarity NPD4689 Approved
0.7188 Intermediate Similarity NPD5690 Phase 2
0.7188 Intermediate Similarity NPD5279 Phase 3
0.7188 Intermediate Similarity NPD5205 Approved
0.7184 Intermediate Similarity NPD5286 Approved
0.7184 Intermediate Similarity NPD5285 Approved
0.7184 Intermediate Similarity NPD4696 Approved
0.7172 Intermediate Similarity NPD8035 Phase 2
0.7172 Intermediate Similarity NPD8034 Phase 2
0.7158 Intermediate Similarity NPD3668 Phase 3
0.7157 Intermediate Similarity NPD4755 Approved
0.7156 Intermediate Similarity NPD8130 Phase 1
0.7156 Intermediate Similarity NPD6617 Approved
0.7156 Intermediate Similarity NPD6869 Approved
0.7156 Intermediate Similarity NPD6847 Approved
0.713 Intermediate Similarity NPD6013 Approved
0.713 Intermediate Similarity NPD6012 Approved
0.713 Intermediate Similarity NPD6014 Approved
0.7129 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7115 Intermediate Similarity NPD5223 Approved
0.7103 Intermediate Similarity NPD5701 Approved
0.71 Intermediate Similarity NPD4202 Approved
0.7091 Intermediate Similarity NPD8297 Approved
0.7091 Intermediate Similarity NPD6882 Approved
0.7087 Intermediate Similarity NPD7638 Approved
0.7048 Intermediate Similarity NPD4633 Approved
0.7048 Intermediate Similarity NPD5226 Approved
0.7048 Intermediate Similarity NPD5224 Approved
0.7048 Intermediate Similarity NPD5211 Phase 2
0.7048 Intermediate Similarity NPD5225 Approved
0.7045 Intermediate Similarity NPD4691 Approved
0.7041 Intermediate Similarity NPD5208 Approved
0.7019 Intermediate Similarity NPD4700 Approved
0.7019 Intermediate Similarity NPD7640 Approved
0.7019 Intermediate Similarity NPD7639 Approved
0.701 Intermediate Similarity NPD6098 Approved
0.701 Intermediate Similarity NPD5280 Approved
0.701 Intermediate Similarity NPD4694 Approved
0.7 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD6050 Approved
0.7 Intermediate Similarity NPD5693 Phase 1
0.7 Intermediate Similarity NPD6411 Approved
0.6989 Remote Similarity NPD4195 Approved
0.6981 Remote Similarity NPD5175 Approved
0.6981 Remote Similarity NPD5174 Approved
0.6966 Remote Similarity NPD6081 Approved
0.6944 Remote Similarity NPD6412 Phase 2
0.6932 Remote Similarity NPD4137 Phase 3
0.6916 Remote Similarity NPD5141 Approved
0.6903 Remote Similarity NPD6868 Approved
0.69 Remote Similarity NPD5692 Phase 3
0.6887 Remote Similarity NPD5091 Approved
0.6875 Remote Similarity NPD4632 Approved
0.6854 Remote Similarity NPD4747 Approved
0.6842 Remote Similarity NPD7115 Discovery
0.6832 Remote Similarity NPD5694 Approved
0.6822 Remote Similarity NPD4754 Approved
0.6813 Remote Similarity NPD4058 Approved
0.6809 Remote Similarity NPD7645 Phase 2
0.68 Remote Similarity NPD5764 Clinical (unspecified phase)
0.68 Remote Similarity NPD6101 Approved
0.6789 Remote Similarity NPD6614 Approved
0.6783 Remote Similarity NPD6335 Approved
0.6782 Remote Similarity NPD7331 Phase 2
0.6754 Remote Similarity NPD6274 Approved
0.6735 Remote Similarity NPD1694 Approved
0.6733 Remote Similarity NPD5207 Approved
0.6727 Remote Similarity NPD4730 Approved
0.6727 Remote Similarity NPD5168 Approved
0.6727 Remote Similarity NPD4729 Approved
0.6727 Remote Similarity NPD6686 Approved
0.6727 Remote Similarity NPD5128 Approved
0.6724 Remote Similarity NPD7100 Approved
0.6724 Remote Similarity NPD7101 Approved
0.6699 Remote Similarity NPD6001 Approved
0.6698 Remote Similarity NPD6404 Discontinued
0.6697 Remote Similarity NPD6008 Approved
0.6697 Remote Similarity NPD4767 Approved
0.6697 Remote Similarity NPD4768 Approved
0.6696 Remote Similarity NPD6317 Approved
0.6696 Remote Similarity NPD6009 Approved
0.6667 Remote Similarity NPD7341 Phase 2
0.6667 Remote Similarity NPD8028 Phase 2
0.6639 Remote Similarity NPD8328 Phase 3
0.6638 Remote Similarity NPD6314 Approved
0.6638 Remote Similarity NPD6313 Approved
0.663 Remote Similarity NPD5733 Approved
0.6607 Remote Similarity NPD5251 Approved
0.6607 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6607 Remote Similarity NPD5250 Approved
0.6607 Remote Similarity NPD5249 Phase 3
0.6607 Remote Similarity NPD5247 Approved
0.6607 Remote Similarity NPD5248 Approved
0.6607 Remote Similarity NPD5169 Approved
0.6607 Remote Similarity NPD5135 Approved
0.6607 Remote Similarity NPD4634 Approved
0.6591 Remote Similarity NPD4224 Phase 2
0.6569 Remote Similarity NPD4096 Approved
0.6562 Remote Similarity NPD7525 Registered
0.6559 Remote Similarity NPD6942 Approved
0.6559 Remote Similarity NPD7339 Approved
0.6557 Remote Similarity NPD7736 Approved
0.6549 Remote Similarity NPD5217 Approved
0.6549 Remote Similarity NPD5127 Approved
0.6549 Remote Similarity NPD5215 Approved
0.6549 Remote Similarity NPD5216 Approved
0.6529 Remote Similarity NPD7507 Approved
0.6526 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6525 Remote Similarity NPD6319 Approved
0.6518 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6514 Remote Similarity NPD6052 Approved
0.65 Remote Similarity NPD7604 Phase 2
0.6495 Remote Similarity NPD4692 Approved
0.6495 Remote Similarity NPD4139 Approved
0.6489 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6489 Remote Similarity NPD6117 Approved
0.6476 Remote Similarity NPD5654 Approved
0.6471 Remote Similarity NPD6909 Approved
0.6471 Remote Similarity NPD6908 Approved
0.6471 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6471 Remote Similarity NPD5983 Phase 2
0.6452 Remote Similarity NPD4687 Approved
0.6452 Remote Similarity NPD6113 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   21637535
ChEMBL   CHEMBL251244
ZINC  

Physicochemical Properties

Molecular Weight:  428.26
ALogP:  0.1257
MLogP:  3.77
XLogP:  4.531
# Rotatable Bonds:  9
Polar Surface Area:  88.51
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  31

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