Natural Product: NPC284338

Natural Product ID:  NPC284338
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C13H11N3O2
Standard InCHIKey:  WIJZENYYPMWZHD-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C13H11N3O2/c1-14-8-6-16-12-10-7(3-4-15-11(8)10)5-9(18-2)13(12)17/h3-6,14H,1-2H3
Canonical SMILES:  COC1=Cc2ccnc3c2c(C1=O)ncc3NC
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
NPO27743 Aaptos aaptos Species Suberitidae Eukaryota South China Sea PMID[25211032]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT91 Cell Line KB Homo sapiens IC50 > 10 ug/ml 23891163
NPT65 Cell Line HepG2 Homo sapiens IC50 > 10 ug/ml Open TG-GATES in vivo data: Hematology
NPT139 Cell Line HT-29 Homo sapiens IC50 > 10 ug/ml PubChem BioAssay data set
NPT2 Others Unspecified IC50 > 10 ug/ml 21885287
NPT111 Cell Line K562 Homo sapiens IC50 > 10 ug/ml 22749189
NPT83 Cell Line MCF7 Homo sapiens IC50 > 10 ug/ml 23489626

  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 NPC284338 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
0.9886 High Similarity NPC106824
0.9832 High Similarity NPC472062
0.9832 High Similarity NPC472069
0.9832 High Similarity NPC472063
0.967 High Similarity NPC472065
0.967 High Similarity NPC472064
0.9514 High Similarity NPC472070
0.9375 High Similarity NPC118084
0.8051 Intermediate Similarity NPC81535
0.794 Intermediate Similarity NPC327592
0.7929 Intermediate Similarity NPC328318
0.7929 Intermediate Similarity NPC328596
0.79 Intermediate Similarity NPC317373
0.7868 Intermediate Similarity NPC74413
0.7839 Intermediate Similarity NPC260900
0.7835 Intermediate Similarity NPC216550
0.7684 Intermediate Similarity NPC73994
0.7672 Intermediate Similarity NPC157583
0.767 Intermediate Similarity NPC318299
0.767 Intermediate Similarity NPC118940
0.7667 Intermediate Similarity NPC251391
0.7656 Intermediate Similarity NPC46895
0.7633 Intermediate Similarity NPC317752
0.7592 Intermediate Similarity NPC61011
0.759 Intermediate Similarity NPC103119
0.7588 Intermediate Similarity NPC227582
0.7559 Intermediate Similarity NPC122436
0.75 Intermediate Similarity NPC235685
0.75 Intermediate Similarity NPC167710
0.75 Intermediate Similarity NPC123906
0.75 Intermediate Similarity NPC472061
0.7488 Intermediate Similarity NPC57398
0.7488 Intermediate Similarity NPC143977
0.7487 Intermediate Similarity NPC237188
0.7487 Intermediate Similarity NPC83774
0.7477 Intermediate Similarity NPC322482
0.7477 Intermediate Similarity NPC229893
0.7475 Intermediate Similarity NPC121327
0.7475 Intermediate Similarity NPC252338
0.7474 Intermediate Similarity NPC284559
0.7474 Intermediate Similarity NPC139763
0.7466 Intermediate Similarity NPC101350
0.7462 Intermediate Similarity NPC154339
0.7462 Intermediate Similarity NPC472112
0.7461 Intermediate Similarity NPC191415
0.745 Intermediate Similarity NPC128244
0.7444 Intermediate Similarity NPC105811
0.7437 Intermediate Similarity NPC267343
0.743 Intermediate Similarity NPC467188
0.7426 Intermediate Similarity NPC474767
0.7426 Intermediate Similarity NPC123395
0.7418 Intermediate Similarity NPC70406
0.7391 Intermediate Similarity NPC266249
0.7385 Intermediate Similarity NPC258480
0.7385 Intermediate Similarity NPC467063
0.7381 Intermediate Similarity NPC234078
0.7381 Intermediate Similarity NPC221100
0.7363 Intermediate Similarity NPC313889
0.735 Intermediate Similarity NPC326422
0.7346 Intermediate Similarity NPC474412
0.7346 Intermediate Similarity NPC237740
0.734 Intermediate Similarity NPC103361
0.7337 Intermediate Similarity NPC209362
0.7323 Intermediate Similarity NPC255909
0.7321 Intermediate Similarity NPC123839
0.731 Intermediate Similarity NPC62749
0.73 Intermediate Similarity NPC472113
0.7295 Intermediate Similarity NPC238457
0.7291 Intermediate Similarity NPC34837
0.7286 Intermediate Similarity NPC469489
0.7282 Intermediate Similarity NPC317701
0.7273 Intermediate Similarity NPC260434
0.7268 Intermediate Similarity NPC55772
0.7258 Intermediate Similarity NPC213914
0.7246 Intermediate Similarity NPC132539
0.7245 Intermediate Similarity NPC102755
0.7222 Intermediate Similarity NPC66210
0.7208 Intermediate Similarity NPC207851
0.7198 Intermediate Similarity NPC165599
0.7193 Intermediate Similarity NPC178858
0.7192 Intermediate Similarity NPC472116
0.7192 Intermediate Similarity NPC245916
0.7189 Intermediate Similarity NPC216612
0.7188 Intermediate Similarity NPC249614
0.7178 Intermediate Similarity NPC81802
0.7178 Intermediate Similarity NPC269886
0.7178 Intermediate Similarity NPC472295
0.7178 Intermediate Similarity NPC247735
0.7178 Intermediate Similarity NPC472210
0.7174 Intermediate Similarity NPC473878
0.7164 Intermediate Similarity NPC114974
0.7162 Intermediate Similarity NPC207686
0.7157 Intermediate Similarity NPC141454
0.7151 Intermediate Similarity NPC229055
0.715 Intermediate Similarity NPC111602
0.715 Intermediate Similarity NPC102338
0.715 Intermediate Similarity NPC63199
0.715 Intermediate Similarity NPC252572
0.715 Intermediate Similarity NPC196251
0.7143 Intermediate Similarity NPC469896
0.7143 Intermediate Similarity NPC60621
0.7143 Intermediate Similarity NPC135950
0.7128 Intermediate Similarity NPC111275
0.7128 Intermediate Similarity NPC474492
0.7128 Intermediate Similarity NPC80681
0.7122 Intermediate Similarity NPC168911
0.7122 Intermediate Similarity NPC212213
0.7121 Intermediate Similarity NPC477003
0.7116 Intermediate Similarity NPC27041
0.7116 Intermediate Similarity NPC469727
0.7114 Intermediate Similarity NPC324091
0.7112 Intermediate Similarity NPC74357
0.7108 Intermediate Similarity NPC102592
0.7108 Intermediate Similarity NPC79356
0.7103 Intermediate Similarity NPC477979
0.7092 Intermediate Similarity NPC12649
0.709 Intermediate Similarity NPC100104
0.709 Intermediate Similarity NPC470680
0.7083 Intermediate Similarity NPC70949
0.7081 Intermediate Similarity NPC88115
0.7081 Intermediate Similarity NPC471655
0.7079 Intermediate Similarity NPC138370
0.7077 Intermediate Similarity NPC151635
0.7075 Intermediate Similarity NPC309845
0.7073 Intermediate Similarity NPC78767
0.7073 Intermediate Similarity NPC473814
0.707 Intermediate Similarity NPC36405
0.7067 Intermediate Similarity NPC106757
0.7065 Intermediate Similarity NPC100726
0.7059 Intermediate Similarity NPC152620
0.7059 Intermediate Similarity NPC93390
0.7059 Intermediate Similarity NPC202812
0.7056 Intermediate Similarity NPC91868
0.7056 Intermediate Similarity NPC15840
0.7056 Intermediate Similarity NPC63971
0.705 Intermediate Similarity NPC315555
0.7044 Intermediate Similarity NPC272458
0.7041 Intermediate Similarity NPC84827
0.7041 Intermediate Similarity NPC14113
0.7041 Intermediate Similarity NPC145885
0.7039 Intermediate Similarity NPC239954
0.7039 Intermediate Similarity NPC67288
0.7031 Intermediate Similarity NPC41717
0.7031 Intermediate Similarity NPC56233
0.7021 Intermediate Similarity NPC53534
0.7016 Intermediate Similarity NPC265100
0.7014 Intermediate Similarity NPC244741
0.701 Intermediate Similarity NPC198673
0.701 Intermediate Similarity NPC304203
0.701 Intermediate Similarity NPC473821
0.7005 Intermediate Similarity NPC219336
0.7005 Intermediate Similarity NPC126709
0.7005 Intermediate Similarity NPC248041
0.7 Intermediate Similarity NPC477043
0.6995 Remote Similarity NPC470020
0.6995 Remote Similarity NPC476460
0.6991 Remote Similarity NPC477549
0.699 Remote Similarity NPC74153
0.699 Remote Similarity NPC267885
0.6977 Remote Similarity NPC89508
0.6971 Remote Similarity NPC312870
0.6971 Remote Similarity NPC199851
0.6971 Remote Similarity NPC254240
0.6971 Remote Similarity NPC294909
0.6971 Remote Similarity NPC128265
0.697 Remote Similarity NPC471997
0.6963 Remote Similarity NPC82370
0.6961 Remote Similarity NPC47190
0.6961 Remote Similarity NPC472292
0.6959 Remote Similarity NPC472285
0.6957 Remote Similarity NPC474916
0.6957 Remote Similarity NPC131887
0.6954 Remote Similarity NPC15573
0.6954 Remote Similarity NPC217372
0.6954 Remote Similarity NPC284775
0.6954 Remote Similarity NPC183662
0.6952 Remote Similarity NPC217021
0.6952 Remote Similarity NPC470679
0.695 Remote Similarity NPC472119
0.6948 Remote Similarity NPC174758
0.6946 Remote Similarity NPC83111
0.6942 Remote Similarity NPC472293
0.6941 Remote Similarity NPC323969
0.6939 Remote Similarity NPC110500
0.6939 Remote Similarity NPC149155
0.6939 Remote Similarity NPC203468
0.6938 Remote Similarity NPC232727
0.6937 Remote Similarity NPC470018
0.6934 Remote Similarity NPC270918
0.693 Remote Similarity NPC219087
0.6927 Remote Similarity NPC88315
0.6923 Remote Similarity NPC237414
0.692 Remote Similarity NPC258048
0.6919 Remote Similarity NPC283219
0.6916 Remote Similarity NPC167860
0.6916 Remote Similarity NPC123976
0.6915 Remote Similarity NPC133003
0.6915 Remote Similarity NPC472107
0.6915 Remote Similarity NPC79062
0.6907 Remote Similarity NPC78020

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC284338 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
0.7461 Intermediate Similarity NPD1783 Clinical (unspecified phase)
0.7296 Intermediate Similarity NPD1096 Discontinued
0.7268 Intermediate Similarity NPD5017 Discontinued
0.7263 Intermediate Similarity NPD1292 Clinical (unspecified phase)
0.7246 Intermediate Similarity NPD3247 Clinical (unspecified phase)
0.7231 Intermediate Similarity NPD1291 Clinical (unspecified phase)
0.723 Intermediate Similarity NPD3394 Approved
0.723 Intermediate Similarity NPD3389 Approved
0.723 Intermediate Similarity NPD3393 Approved
0.72 Intermediate Similarity NPD2921 Clinical (unspecified phase)
0.7163 Intermediate Similarity NPD6288 Clinical (unspecified phase)
0.7158 Intermediate Similarity NPD1270 Approved
0.7136 Intermediate Similarity NPD2823 Clinical (unspecified phase)
0.713 Intermediate Similarity NPD4558 Phase 2
0.7121 Intermediate Similarity NPD6178 Phase 3
0.7116 Intermediate Similarity NPD2787 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD8289 Discontinued
0.7083 Intermediate Similarity NPD4429 Discontinued
0.7082 Intermediate Similarity NPD2311 Clinical (unspecified phase)
0.7081 Intermediate Similarity NPD3947 Discontinued
0.7074 Intermediate Similarity NPD5483 Clinical (unspecified phase)
0.7072 Intermediate Similarity NPD1659 Phase 1
0.7044 Intermediate Similarity NPD4376 Phase 3
0.7035 Intermediate Similarity NPD4958 Clinical (unspecified phase)
0.7035 Intermediate Similarity NPD7564 Discontinued
0.7026 Intermediate Similarity NPD5482 Discontinued
0.7016 Intermediate Similarity NPD5088 Discontinued
0.7005 Intermediate Similarity NPD180 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD8114 Approved
0.7 Intermediate Similarity NPD5901 Discontinued
0.7 Intermediate Similarity NPD8115 Approved
0.699 Remote Similarity NPD749 Clinical (unspecified phase)
0.699 Remote Similarity NPD5446 Phase 2
0.6981 Remote Similarity NPD7665 Phase 2
0.6981 Remote Similarity NPD2510 Approved
0.6981 Remote Similarity NPD2509 Approved
0.6981 Remote Similarity NPD7666 Phase 3
0.6974 Remote Similarity NPD750 Phase 2
0.6971 Remote Similarity NPD4500 Approved
0.6971 Remote Similarity NPD4501 Approved
0.697 Remote Similarity NPD2481 Approved
0.697 Remote Similarity NPD2479 Phase 3
0.6967 Remote Similarity NPD7568 Phase 1
0.6952 Remote Similarity NPD2121 Clinical (unspecified phase)
0.6943 Remote Similarity NPD424 Approved
0.6943 Remote Similarity NPD4643 Clinical (unspecified phase)
0.6943 Remote Similarity NPD425 Approved
0.6941 Remote Similarity NPD6242 Discontinued
0.6941 Remote Similarity NPD1996 Discontinued
0.6939 Remote Similarity NPD482 Approved
0.6939 Remote Similarity NPD4736 Clinical (unspecified phase)
0.6934 Remote Similarity NPD1506 Discontinued
0.6927 Remote Similarity NPD6578 Clinical (unspecified phase)
0.6923 Remote Similarity NPD6173 Approved
0.6919 Remote Similarity NPD5426 Phase 3
0.6919 Remote Similarity NPD6987 Phase 1
0.6912 Remote Similarity NPD2336 Approved
0.6906 Remote Similarity NPD6165 Phase 2
0.6906 Remote Similarity NPD6164 Phase 2
0.6905 Remote Similarity NPD7187 Phase 2
0.6895 Remote Similarity NPD7404 Approved
0.689 Remote Similarity NPD1740 Approved
0.689 Remote Similarity NPD1739 Approved
0.6887 Remote Similarity NPD7010 Phase 3
0.6866 Remote Similarity NPD3607 Clinical (unspecified phase)
0.6864 Remote Similarity NPD4926 Clinical (unspecified phase)
0.6859 Remote Similarity NPD1630 Approved
0.6857 Remote Similarity NPD7727 Phase 2
0.6842 Remote Similarity NPD6999 Discontinued
0.6842 Remote Similarity NPD7000 Clinical (unspecified phase)
0.684 Remote Similarity NPD4795 Phase 2
0.6839 Remote Similarity NPD3583 Phase 2
0.6837 Remote Similarity NPD4051 Discontinued
0.6828 Remote Similarity NPD5040 Clinical (unspecified phase)
0.6821 Remote Similarity NPD1343 Approved
0.682 Remote Similarity NPD3795 Approved
0.682 Remote Similarity NPD3794 Approved
0.6816 Remote Similarity NPD1627 Clinical (unspecified phase)
0.6812 Remote Similarity NPD5975 Clinical (unspecified phase)
0.681 Remote Similarity NPD5497 Clinical (unspecified phase)
0.6808 Remote Similarity NPD3967 Approved
0.6806 Remote Similarity NPD5475 Discontinued
0.6806 Remote Similarity NPD4614 Clinical (unspecified phase)
0.6804 Remote Similarity NPD1568 Clinical (unspecified phase)
0.68 Remote Similarity NPD1618 Phase 2
0.68 Remote Similarity NPD3927 Phase 2
0.6794 Remote Similarity NPD4987 Clinical (unspecified phase)
0.6784 Remote Similarity NPD2753 Discontinued
0.6782 Remote Similarity NPD2091 Phase 2
0.6782 Remote Similarity NPD2096 Phase 2
0.678 Remote Similarity NPD4499 Approved
0.678 Remote Similarity NPD5685 Approved
0.678 Remote Similarity NPD5686 Approved
0.6779 Remote Similarity NPD2307 Discontinued
0.6777 Remote Similarity NPD7817 Phase 1
0.6776 Remote Similarity NPD6838 Clinical (unspecified phase)
0.6774 Remote Similarity NPD7594 Clinical (unspecified phase)
0.677 Remote Similarity NPD5022 Discontinued
0.6768 Remote Similarity NPD5322 Clinical (unspecified phase)
0.6768 Remote Similarity NPD4883 Approved
0.6766 Remote Similarity NPD3178 Discontinued
0.6763 Remote Similarity NPD460 Discontinued
0.6762 Remote Similarity NPD2405 Phase 3
0.6754 Remote Similarity NPD276 Clinical (unspecified phase)
0.6753 Remote Similarity NPD1631 Approved
0.6744 Remote Similarity NPD7191 Phase 2
0.6743 Remote Similarity NPD5888 Phase 2
0.6742 Remote Similarity NPD5199 Approved
0.6742 Remote Similarity NPD5198 Approved
0.6734 Remote Similarity NPD3238 Discontinued
0.6733 Remote Similarity NPD2094 Phase 2
0.6733 Remote Similarity NPD5728 Clinical (unspecified phase)
0.6733 Remote Similarity NPD2095 Phase 2
0.6733 Remote Similarity NPD2092 Phase 2
0.6731 Remote Similarity NPD4602 Approved
0.6729 Remote Similarity NPD7001 Phase 3
0.6724 Remote Similarity NPD6790 Phase 1
0.672 Remote Similarity NPD751 Clinical (unspecified phase)
0.6716 Remote Similarity NPD4426 Clinical (unspecified phase)
0.6715 Remote Similarity NPD5505 Discontinued
0.6713 Remote Similarity NPD3968 Approved
0.6713 Remote Similarity NPD7704 Clinical (unspecified phase)
0.6704 Remote Similarity NPD715 Phase 3
0.6701 Remote Similarity NPD1575 Approved
0.6701 Remote Similarity NPD1573 Approved
0.6699 Remote Similarity NPD6226 Phase 3
0.6699 Remote Similarity NPD4848 Phase 1
0.6698 Remote Similarity NPD3410 Approved
0.6698 Remote Similarity NPD3411 Phase 2
0.6696 Remote Similarity NPD6753 Phase 1
0.6696 Remote Similarity NPD6752 Phase 1
0.6684 Remote Similarity NPD9343 Clinical (unspecified phase)
0.6683 Remote Similarity NPD4011 Clinical (unspecified phase)
0.6682 Remote Similarity NPD7209 Approved
0.6682 Remote Similarity NPD6661 Clinical (unspecified phase)
0.6682 Remote Similarity NPD7208 Approved
0.6682 Remote Similarity NPD7998 Clinical (unspecified phase)
0.6682 Remote Similarity NPD7712 Clinical (unspecified phase)
0.6682 Remote Similarity NPD7207 Approved
0.6681 Remote Similarity NPD7731 Approved
0.6681 Remote Similarity NPD7730 Approved
0.668 Remote Similarity NPD5450 Discontinued
0.6667 Remote Similarity NPD6459 Phase 2
0.6667 Remote Similarity NPD7271 Approved
0.6667 Remote Similarity NPD3076 Approved
0.6667 Remote Similarity NPD3077 Approved
0.6667 Remote Similarity NPD3078 Approved
0.6667 Remote Similarity NPD485 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3082 Discontinued
0.6667 Remote Similarity NPD5555 Phase 1
0.6667 Remote Similarity NPD3079 Approved
0.6652 Remote Similarity NPD3326 Clinical (unspecified phase)
0.6651 Remote Similarity NPD6732 Clinical (unspecified phase)
0.6651 Remote Similarity NPD4601 Approved
0.6651 Remote Similarity NPD6152 Phase 1
0.6651 Remote Similarity NPD2008 Discontinued
0.6651 Remote Similarity NPD4600 Approved
0.6651 Remote Similarity NPD7024 Clinical (unspecified phase)
0.665 Remote Similarity NPD6068 Discontinued
0.6638 Remote Similarity NPD3960 Clinical (unspecified phase)
0.6637 Remote Similarity NPD3280 Approved
0.6636 Remote Similarity NPD4886 Phase 2
0.6636 Remote Similarity NPD5293 Phase 2
0.6634 Remote Similarity NPD3315 Phase 3
0.6634 Remote Similarity NPD5820 Clinical (unspecified phase)
0.6633 Remote Similarity NPD925 Approved
0.6633 Remote Similarity NPD926 Approved
0.6623 Remote Similarity NPD7824 Approved
0.6621 Remote Similarity NPD6954 Phase 2
0.6618 Remote Similarity NPD3321 Discontinued
0.6615 Remote Similarity NPD2061 Approved
0.6615 Remote Similarity NPD6771 Discontinued
0.6614 Remote Similarity NPD4702 Approved
0.6614 Remote Similarity NPD9271 Approved
0.6614 Remote Similarity NPD4703 Approved
0.6609 Remote Similarity NPD7953 Approved
0.6609 Remote Similarity NPD7950 Approved
0.6609 Remote Similarity NPD7791 Approved
0.6609 Remote Similarity NPD7789 Approved
0.6609 Remote Similarity NPD7790 Approved
0.6609 Remote Similarity NPD7952 Approved
0.6609 Remote Similarity NPD7951 Approved
0.6608 Remote Similarity NPD4845 Discontinued
0.6606 Remote Similarity NPD2412 Clinical (unspecified phase)
0.6604 Remote Similarity NPD5854 Approved
0.6604 Remote Similarity NPD7049 Clinical (unspecified phase)
0.6602 Remote Similarity NPD4988 Discontinued
0.66 Remote Similarity NPD1586 Approved
0.6597 Remote Similarity NPD5965 Clinical (unspecified phase)
0.6595 Remote Similarity NPD946 Discontinued
0.6589 Remote Similarity NPD5721 Clinical (unspecified phase)
0.6584 Remote Similarity NPD8304 Clinical (unspecified phase)
0.6579 Remote Similarity NPD7888 Approved
0.6579 Remote Similarity NPD7887 Approved
0.6575 Remote Similarity NPD7927 Clinical (unspecified phase)
0.6575 Remote Similarity NPD6567 Clinical (unspecified phase)
0.6574 Remote Similarity NPD4862 Clinical (unspecified phase)
0.6574 Remote Similarity NPD5491 Phase 3
0.6574 Remote Similarity NPD5489 Phase 1
0.6573 Remote Similarity NPD6479 Discontinued

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3335272
ZINC  

Physicochemical Properties

Molecular Weight:  241.09
ALogP:  -0.6127
MLogP:  2.34
XLogP:  0.83
# Rotatable Bonds:  4
Polar Surface Area:  64.11
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  18

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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