Natural Product: NPC470021

Natural Product ID:  NPC470021
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C17H12N2O4
Standard InCHIKey:  ZJEICCBPRLYBQU-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C17H12N2O4/c1-23-12-8-9-6-7-18-15-10-4-2-3-5-11(10)17(20)14(13(9)15)16(12)19(21)22/h2-5,8H,6-7H2,1H3
Canonical SMILES:  COc1cc2CCN=C3c2c(c1N(=O)=O)C(=O)c1c3cccc1
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
NPO21789 Sciadotenia toxifera Species Menispermaceae Eukaryota PMID[20961068]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT196 Cell Line AGS Homo sapiens IC50 = 18400 nM 23819871
NPT196 Cell Line AGS Homo sapiens IC50 > 2090 nM 17582775
NPT1506 Cell Line SK-MES-1 Homo sapiens IC50 > 100000 nM 24601669
NPT1505 Cell Line J82 Homo sapiens IC50 = 22800 nM 24972328
NPT2 Others Unspecified IC50 > 2090 nM 9599260
NPT171 Cell Line MRC5 Homo sapiens IC50 = 65600 nM 9784173
NPT1506 Cell Line SK-MES-1 Homo sapiens IC50 > 2090 nM 22239601
NPT2 Others Unspecified IC50 > 2090 nM 26425784
NPT1505 Cell Line J82 Homo sapiens IC50 > 2090 nM 26425784

  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 NPC470021 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
0.9716 High Similarity NPC470023
0.8152 Intermediate Similarity NPC470022
0.7989 Intermediate Similarity NPC470019
0.7934 Intermediate Similarity NPC470017
0.7606 Intermediate Similarity NPC74575
0.7465 Intermediate Similarity NPC49547
0.7395 Intermediate Similarity NPC470018
0.7358 Intermediate Similarity NPC472163
0.733 Intermediate Similarity NPC8467
0.7322 Intermediate Similarity NPC58661
0.7317 Intermediate Similarity NPC38961
0.7245 Intermediate Similarity NPC313886
0.7212 Intermediate Similarity NPC208522
0.7177 Intermediate Similarity NPC85661
0.7166 Intermediate Similarity NPC93653
0.7129 Intermediate Similarity NPC46679
0.7118 Intermediate Similarity NPC270515
0.7109 Intermediate Similarity NPC61731
0.7109 Intermediate Similarity NPC186569
0.7095 Intermediate Similarity NPC121510
0.7095 Intermediate Similarity NPC171882
0.7062 Intermediate Similarity NPC470020
0.7042 Intermediate Similarity NPC124658
0.7042 Intermediate Similarity NPC227361
0.6995 Remote Similarity NPC290404
0.6995 Remote Similarity NPC91234
0.6959 Remote Similarity NPC256422
0.693 Remote Similarity NPC290227
0.6927 Remote Similarity NPC225279
0.6919 Remote Similarity NPC308943
0.6904 Remote Similarity NPC207721
0.6898 Remote Similarity NPC240684
0.6887 Remote Similarity NPC90185
0.6881 Remote Similarity NPC474009
0.6875 Remote Similarity NPC299582
0.6869 Remote Similarity NPC85613
0.6864 Remote Similarity NPC144452
0.6863 Remote Similarity NPC294244
0.6853 Remote Similarity NPC315631
0.684 Remote Similarity NPC222561
0.6839 Remote Similarity NPC127362
0.6834 Remote Similarity NPC270301
0.6833 Remote Similarity NPC471316
0.6814 Remote Similarity NPC329631
0.6806 Remote Similarity NPC324361
0.6793 Remote Similarity NPC80928
0.6791 Remote Similarity NPC471532
0.6786 Remote Similarity NPC274640
0.6784 Remote Similarity NPC5167
0.6768 Remote Similarity NPC9475
0.6763 Remote Similarity NPC132385
0.6759 Remote Similarity NPC474428
0.6753 Remote Similarity NPC314861
0.675 Remote Similarity NPC260118
0.6735 Remote Similarity NPC471604
0.6728 Remote Similarity NPC30749
0.6726 Remote Similarity NPC474688
0.6716 Remote Similarity NPC215747
0.6716 Remote Similarity NPC192939
0.67 Remote Similarity NPC283810
0.67 Remote Similarity NPC265383
0.6697 Remote Similarity NPC55470
0.6696 Remote Similarity NPC285254
0.6684 Remote Similarity NPC257763
0.6682 Remote Similarity NPC38237
0.6682 Remote Similarity NPC212123
0.6667 Remote Similarity NPC478189
0.6667 Remote Similarity NPC474366
0.6651 Remote Similarity NPC100573
0.6651 Remote Similarity NPC207873
0.665 Remote Similarity NPC28425
0.6649 Remote Similarity NPC161544
0.6637 Remote Similarity NPC210434
0.6636 Remote Similarity NPC220337
0.6636 Remote Similarity NPC187501
0.6634 Remote Similarity NPC311936
0.6633 Remote Similarity NPC198075
0.6632 Remote Similarity NPC231862
0.6624 Remote Similarity NPC137353
0.6621 Remote Similarity NPC298449
0.6621 Remote Similarity NPC176113
0.6619 Remote Similarity NPC17677
0.6619 Remote Similarity NPC23080
0.6619 Remote Similarity NPC193906
0.6614 Remote Similarity NPC40209
0.6608 Remote Similarity NPC24019
0.6606 Remote Similarity NPC305542
0.6603 Remote Similarity NPC108847
0.6601 Remote Similarity NPC119579
0.6593 Remote Similarity NPC257851
0.6591 Remote Similarity NPC470002
0.6591 Remote Similarity NPC471531
0.6591 Remote Similarity NPC470001
0.659 Remote Similarity NPC25961
0.6584 Remote Similarity NPC28368
0.658 Remote Similarity NPC301163
0.6577 Remote Similarity NPC208084
0.6575 Remote Similarity NPC232225
0.6575 Remote Similarity NPC39500
0.657 Remote Similarity NPC1820
0.6567 Remote Similarity NPC475844
0.6565 Remote Similarity NPC39370
0.656 Remote Similarity NPC218303
0.6555 Remote Similarity NPC198401
0.6554 Remote Similarity NPC177925
0.655 Remote Similarity NPC473186
0.6538 Remote Similarity NPC72905
0.6533 Remote Similarity NPC94842
0.6533 Remote Similarity NPC322482
0.6524 Remote Similarity NPC41501
0.6522 Remote Similarity NPC22481
0.6522 Remote Similarity NPC296742
0.652 Remote Similarity NPC13249
0.6518 Remote Similarity NPC7560
0.6517 Remote Similarity NPC285941
0.6517 Remote Similarity NPC428300
0.6513 Remote Similarity NPC57105
0.6512 Remote Similarity NPC133156
0.6511 Remote Similarity NPC142385
0.6509 Remote Similarity NPC472061
0.6505 Remote Similarity NPC219170
0.6505 Remote Similarity NPC180253
0.6502 Remote Similarity NPC288305
0.6498 Remote Similarity NPC330683
0.6498 Remote Similarity NPC329567
0.6492 Remote Similarity NPC265473
0.6492 Remote Similarity NPC276665
0.649 Remote Similarity NPC70340
0.649 Remote Similarity NPC92803
0.6489 Remote Similarity NPC216612
0.6488 Remote Similarity NPC132751
0.6488 Remote Similarity NPC49184
0.6488 Remote Similarity NPC276060
0.6474 Remote Similarity NPC144691
0.6474 Remote Similarity NPC241392
0.6473 Remote Similarity NPC18890
0.6473 Remote Similarity NPC224293
0.6471 Remote Similarity NPC314659
0.6468 Remote Similarity NPC471561
0.6468 Remote Similarity NPC477825
0.646 Remote Similarity NPC51388
0.6457 Remote Similarity NPC184408
0.6456 Remote Similarity NPC288854
0.6452 Remote Similarity NPC470925
0.6452 Remote Similarity NPC16249
0.6452 Remote Similarity NPC478075
0.6449 Remote Similarity NPC471489
0.6447 Remote Similarity NPC153631
0.6444 Remote Similarity NPC280799
0.6442 Remote Similarity NPC112676
0.6438 Remote Similarity NPC476651
0.6438 Remote Similarity NPC199667
0.6438 Remote Similarity NPC189903
0.6438 Remote Similarity NPC182907
0.6435 Remote Similarity NPC227033
0.6432 Remote Similarity NPC5374
0.6429 Remote Similarity NPC78284
0.6425 Remote Similarity NPC69213
0.6422 Remote Similarity NPC190461
0.6422 Remote Similarity NPC197335
0.6422 Remote Similarity NPC90875
0.6414 Remote Similarity NPC476569
0.6413 Remote Similarity NPC89504
0.6413 Remote Similarity NPC88065
0.6413 Remote Similarity NPC95485
0.6413 Remote Similarity NPC313327
0.6407 Remote Similarity NPC233334
0.6396 Remote Similarity NPC146976
0.6396 Remote Similarity NPC148391
0.6395 Remote Similarity NPC108342
0.6394 Remote Similarity NPC22928
0.6393 Remote Similarity NPC473181
0.6391 Remote Similarity NPC278525
0.6385 Remote Similarity NPC234933
0.6385 Remote Similarity NPC71124
0.6385 Remote Similarity NPC112937
0.638 Remote Similarity NPC477827
0.638 Remote Similarity NPC477826
0.6377 Remote Similarity NPC87391
0.6373 Remote Similarity NPC287588
0.6373 Remote Similarity NPC98416
0.6372 Remote Similarity NPC214368
0.6368 Remote Similarity NPC315829
0.6364 Remote Similarity NPC474701
0.636 Remote Similarity NPC179287
0.6359 Remote Similarity NPC1249
0.6359 Remote Similarity NPC268077
0.6356 Remote Similarity NPC288987
0.6354 Remote Similarity NPC57552
0.6351 Remote Similarity NPC203972
0.6351 Remote Similarity NPC268223
0.6351 Remote Similarity NPC114468
0.6351 Remote Similarity NPC236668
0.6351 Remote Similarity NPC254957
0.635 Remote Similarity NPC68328
0.6349 Remote Similarity NPC67401
0.6349 Remote Similarity NPC473188
0.6344 Remote Similarity NPC186647
0.634 Remote Similarity NPC114808
0.6339 Remote Similarity NPC293151

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC470021 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
0.7143 Intermediate Similarity NPD3252 Approved
0.7136 Intermediate Similarity NPD2792 Approved
0.7107 Intermediate Similarity NPD7546 Discontinued
0.7083 Intermediate Similarity NPD7858 Clinical (unspecified phase)
0.7075 Intermediate Similarity NPD7225 Discontinued
0.7 Intermediate Similarity NPD4084 Clinical (unspecified phase)
0.6979 Remote Similarity NPD2821 Approved
0.6977 Remote Similarity NPD7475 Clinical (unspecified phase)
0.6976 Remote Similarity NPD4979 Clinical (unspecified phase)
0.6971 Remote Similarity NPD5848 Clinical (unspecified phase)
0.697 Remote Similarity NPD1891 Discontinued
0.6965 Remote Similarity NPD3398 Discontinued
0.6954 Remote Similarity NPD6293 Clinical (unspecified phase)
0.6941 Remote Similarity NPD2285 Clinical (unspecified phase)
0.6931 Remote Similarity NPD4335 Clinical (unspecified phase)
0.6927 Remote Similarity NPD5433 Clinical (unspecified phase)
0.6901 Remote Similarity NPD5914 Approved
0.6901 Remote Similarity NPD4997 Clinical (unspecified phase)
0.6853 Remote Similarity NPD3965 Phase 1
0.6853 Remote Similarity NPD1221 Approved
0.6845 Remote Similarity NPD6722 Clinical (unspecified phase)
0.6842 Remote Similarity NPD7566 Clinical (unspecified phase)
0.6839 Remote Similarity NPD710 Clinical (unspecified phase)
0.6835 Remote Similarity NPD7395 Discontinued
0.6822 Remote Similarity NPD5860 Discontinued
0.682 Remote Similarity NPD8149 Discontinued
0.6814 Remote Similarity NPD6741 Clinical (unspecified phase)
0.6808 Remote Similarity NPD6593 Clinical (unspecified phase)
0.6798 Remote Similarity NPD7291 Discontinued
0.6794 Remote Similarity NPD7255 Clinical (unspecified phase)
0.6789 Remote Similarity NPD3812 Clinical (unspecified phase)
0.6786 Remote Similarity NPD1220 Phase 1
0.6765 Remote Similarity NPD5896 Clinical (unspecified phase)
0.6751 Remote Similarity NPD5602 Clinical (unspecified phase)
0.6749 Remote Similarity NPD4515 Suspended
0.6718 Remote Similarity NPD2681 Approved
0.6718 Remote Similarity NPD2680 Approved
0.6716 Remote Similarity NPD1898 Discontinued
0.6714 Remote Similarity NPD3289 Phase 3
0.6714 Remote Similarity NPD3290 Approved
0.6701 Remote Similarity NPD6607 Clinical (unspecified phase)
0.6699 Remote Similarity NPD1198 Approved
0.6699 Remote Similarity NPD5937 Approved
0.6698 Remote Similarity NPD7597 Clinical (unspecified phase)
0.6682 Remote Similarity NPD6296 Discontinued
0.6667 Remote Similarity NPD1559 Discontinued
0.6667 Remote Similarity NPD6793 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3251 Approved
0.6651 Remote Similarity NPD4859 Phase 1
0.6635 Remote Similarity NPD1199 Approved
0.6635 Remote Similarity NPD1200 Approved
0.6635 Remote Similarity NPD2339 Phase 3
0.6607 Remote Similarity NPD7279 Phase 2
0.6607 Remote Similarity NPD7278 Phase 2
0.6606 Remote Similarity NPD4429 Discontinued
0.6601 Remote Similarity NPD5917 Clinical (unspecified phase)
0.6592 Remote Similarity NPD7556 Discontinued
0.6584 Remote Similarity NPD6104 Discontinued
0.6575 Remote Similarity NPD4356 Discontinued
0.657 Remote Similarity NPD5641 Discontinued
0.6562 Remote Similarity NPD980 Clinical (unspecified phase)
0.656 Remote Similarity NPD1945 Phase 1
0.6555 Remote Similarity NPD7256 Discontinued
0.655 Remote Similarity NPD5603 Clinical (unspecified phase)
0.6535 Remote Similarity NPD6199 Discontinued
0.6533 Remote Similarity NPD6894 Phase 1
0.6528 Remote Similarity NPD5143 Clinical (unspecified phase)
0.6528 Remote Similarity NPD5429 Discontinued
0.6515 Remote Similarity NPD5183 Approved
0.6515 Remote Similarity NPD5186 Approved
0.6512 Remote Similarity NPD4456 Clinical (unspecified phase)
0.6498 Remote Similarity NPD2906 Approved
0.6498 Remote Similarity NPD4082 Approved
0.6498 Remote Similarity NPD2907 Approved
0.6493 Remote Similarity NPD7238 Clinical (unspecified phase)
0.6493 Remote Similarity NPD5515 Phase 2
0.6492 Remote Similarity NPD2883 Discontinued
0.6491 Remote Similarity NPD7654 Discontinued
0.6489 Remote Similarity NPD6160 Clinical (unspecified phase)
0.6489 Remote Similarity NPD8311 Discontinued
0.6488 Remote Similarity NPD6021 Clinical (unspecified phase)
0.6485 Remote Similarity NPD5900 Clinical (unspecified phase)
0.6477 Remote Similarity NPD3778 Approved
0.6468 Remote Similarity NPD6645 Clinical (unspecified phase)
0.6465 Remote Similarity NPD3802 Phase 3
0.6465 Remote Similarity NPD2247 Approved
0.6465 Remote Similarity NPD2249 Approved
0.6462 Remote Similarity NPD5977 Approved
0.6462 Remote Similarity NPD5978 Approved
0.6457 Remote Similarity NPD6198 Phase 1
0.6453 Remote Similarity NPD3823 Discontinued
0.6453 Remote Similarity NPD6654 Clinical (unspecified phase)
0.6452 Remote Similarity NPD4596 Phase 1
0.6452 Remote Similarity NPD6414 Clinical (unspecified phase)
0.6447 Remote Similarity NPD6862 Phase 2
0.6441 Remote Similarity NPD5025 Approved
0.644 Remote Similarity NPD3873 Phase 3
0.644 Remote Similarity NPD3869 Phase 3
0.6438 Remote Similarity NPD1166 Clinical (unspecified phase)
0.6436 Remote Similarity NPD5521 Clinical (unspecified phase)
0.6435 Remote Similarity NPD8067 Phase 3
0.6429 Remote Similarity NPD6181 Discontinued
0.6422 Remote Similarity NPD4022 Approved
0.6422 Remote Similarity NPD3472 Approved
0.6418 Remote Similarity NPD5966 Clinical (unspecified phase)
0.6409 Remote Similarity NPD4493 Discontinued
0.6404 Remote Similarity NPD3239 Clinical (unspecified phase)
0.64 Remote Similarity NPD3783 Clinical (unspecified phase)
0.6394 Remote Similarity NPD6608 Clinical (unspecified phase)
0.6385 Remote Similarity NPD5071 Phase 2
0.6383 Remote Similarity NPD6658 Clinical (unspecified phase)
0.6381 Remote Similarity NPD4302 Clinical (unspecified phase)
0.6372 Remote Similarity NPD7476 Discontinued
0.6368 Remote Similarity NPD6744 Clinical (unspecified phase)
0.6364 Remote Similarity NPD3893 Discontinued
0.6364 Remote Similarity NPD3372 Discontinued
0.636 Remote Similarity NPD3925 Approved
0.6359 Remote Similarity NPD6250 Discontinued
0.6356 Remote Similarity NPD5519 Discontinued
0.6355 Remote Similarity NPD6874 Approved
0.6345 Remote Similarity NPD7924 Phase 2
0.6345 Remote Similarity NPD7925 Phase 2
0.634 Remote Similarity NPD6502 Phase 2
0.6338 Remote Similarity NPD7034 Discontinued
0.632 Remote Similarity NPD5022 Discontinued
0.632 Remote Similarity NPD5801 Clinical (unspecified phase)
0.6318 Remote Similarity NPD5488 Discontinued
0.6316 Remote Similarity NPD7542 Phase 3
0.6308 Remote Similarity NPD5197 Approved
0.6308 Remote Similarity NPD5196 Approved
0.6308 Remote Similarity NPD5194 Approved
0.6306 Remote Similarity NPD4494 Approved
0.6306 Remote Similarity NPD4492 Approved
0.6305 Remote Similarity NPD3004 Clinical (unspecified phase)
0.6304 Remote Similarity NPD7994 Phase 2
0.6298 Remote Similarity NPD8157 Clinical (unspecified phase)
0.6296 Remote Similarity NPD6321 Discontinued
0.6294 Remote Similarity NPD5616 Clinical (unspecified phase)
0.6294 Remote Similarity NPD2358 Clinical (unspecified phase)
0.6289 Remote Similarity NPD5811 Approved
0.6284 Remote Similarity NPD7891 Discontinued
0.6279 Remote Similarity NPD7565 Approved
0.6279 Remote Similarity NPD3297 Approved
0.6278 Remote Similarity NPD4455 Discontinued
0.6274 Remote Similarity NPD4466 Phase 1
0.6273 Remote Similarity NPD7391 Discontinued
0.6269 Remote Similarity NPD6747 Phase 1
0.6262 Remote Similarity NPD5195 Discontinued
0.6262 Remote Similarity NPD5591 Approved
0.6261 Remote Similarity NPD6716 Phase 1
0.6256 Remote Similarity NPD6242 Discontinued
0.6256 Remote Similarity NPD6245 Phase 2
0.6256 Remote Similarity NPD3684 Discontinued
0.6256 Remote Similarity NPD5919 Clinical (unspecified phase)
0.6255 Remote Similarity NPD7853 Phase 2
0.625 Remote Similarity NPD2979 Phase 3
0.625 Remote Similarity NPD6612 Phase 2
0.625 Remote Similarity NPD927 Approved
0.625 Remote Similarity NPD6037 Discontinued
0.624 Remote Similarity NPD8367 Approved
0.6239 Remote Similarity NPD7922 Phase 1
0.6239 Remote Similarity NPD6625 Approved
0.6238 Remote Similarity NPD4083 Discontinued
0.6237 Remote Similarity NPD4003 Phase 3
0.6233 Remote Similarity NPD3888 Discontinued
0.6231 Remote Similarity NPD8008 Approved
0.6231 Remote Similarity NPD8007 Approved
0.623 Remote Similarity NPD1305 Clinical (unspecified phase)
0.6227 Remote Similarity NPD7043 Discontinued
0.6226 Remote Similarity NPD5968 Phase 3
0.6226 Remote Similarity NPD8146 Phase 2
0.6225 Remote Similarity NPD2822 Clinical (unspecified phase)
0.6225 Remote Similarity NPD3325 Approved
0.6224 Remote Similarity NPD2366 Approved
0.6224 Remote Similarity NPD6873 Phase 2
0.6224 Remote Similarity NPD2672 Discontinued
0.6218 Remote Similarity NPD2737 Clinical (unspecified phase)
0.6218 Remote Similarity NPD6790 Phase 1
0.6217 Remote Similarity NPD6247 Clinical (unspecified phase)
0.6211 Remote Similarity NPD2899 Discontinued
0.6211 Remote Similarity NPD5496 Approved
0.6208 Remote Similarity NPD7206 Clinical (unspecified phase)
0.6207 Remote Similarity NPD7710 Clinical (unspecified phase)
0.6207 Remote Similarity NPD1925 Approved
0.6204 Remote Similarity NPD5608 Approved
0.6204 Remote Similarity NPD5609 Approved
0.6204 Remote Similarity NPD5882 Clinical (unspecified phase)
0.6201 Remote Similarity NPD1669 Approved
0.6197 Remote Similarity NPD6526 Approved
0.6196 Remote Similarity NPD1874 Clinical (unspecified phase)
0.6195 Remote Similarity NPD3940 Clinical (unspecified phase)
0.6195 Remote Similarity NPD6719 Approved
0.6193 Remote Similarity NPD7317 Phase 3
0.619 Remote Similarity NPD3655 Clinical (unspecified phase)
0.6188 Remote Similarity NPD683 Approved
0.6188 Remote Similarity NPD4606 Clinical (unspecified phase)
0.6188 Remote Similarity NPD7272 Discontinued
0.6188 Remote Similarity NPD5416 Discontinued
0.6186 Remote Similarity NPD6161 Approved
0.6186 Remote Similarity NPD6162 Approved

Structure

External Identifiers

PubChem CID   50901247
ChEMBL   CHEMBL1651056
ZINC  

Physicochemical Properties

Molecular Weight:  308.08
ALogP:  0.2819
MLogP:  2.67
XLogP:  3.14
# Rotatable Bonds:  4
Polar Surface Area:  81.8
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  23

Download Data

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