Natural Product: NPC473460

Natural Product ID:  NPC473460
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C41H51N7O9
Standard InCHIKey:  DLEMNCGZHSAECB-KAFNCUNNSA-N
Standard InCHI:  InChI=1S/C41H51N7O9/c1-22-36(49)44-23(2)39(52)46(4)31(17-25-9-13-28(55-7)14-10-25)37(50)45-24(3)40(53)48(6)33-18-26-11-15-29(16-12-26)57-35-20-27(30(42)21-34(35)56-8)19-32(38(51)43-22)47(5)41(33)54/h9-16,20-24,31-33H,17-19,42H2,1-8H3,(H,43,51)(H,44,49)(H,45,50)/t22-,23+,24+,31+,32+,33+/m1/s1
Canonical SMILES:  COc1ccc(cc1)C[C@H]1C(=N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(C[C@H](N(C2=O)C)C(=N[C@@H](C(=N[C@H](C(=O)N1C)C)O)C)O)c(N)cc3OC)O
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
NPO26542 Rubia cordifolia Species Rubiaceae Eukaryota PMID[18078747]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT168 Cell Line P388 Mus musculus IC50 = 0.7 ug/ml 16124771

  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 NPC473460 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
0.9415 High Similarity NPC471561
0.9409 High Similarity NPC473422
0.8821 High Similarity NPC471532
0.8667 High Similarity NPC164608
0.8643 High Similarity NPC471531
0.8595 High Similarity NPC138083
0.8478 Intermediate Similarity NPC32064
0.8351 Intermediate Similarity NPC276120
0.822 Intermediate Similarity NPC174122
0.822 Intermediate Similarity NPC64140
0.8168 Intermediate Similarity NPC234069
0.8125 Intermediate Similarity NPC29531
0.8051 Intermediate Similarity NPC471563
0.803 Intermediate Similarity NPC242728
0.7919 Intermediate Similarity NPC149962
0.7889 Intermediate Similarity NPC123859
0.7879 Intermediate Similarity NPC144314
0.7861 Intermediate Similarity NPC311357
0.7839 Intermediate Similarity NPC50548
0.7799 Intermediate Similarity NPC313327
0.773 Intermediate Similarity NPC133470
0.773 Intermediate Similarity NPC289776
0.773 Intermediate Similarity NPC191863
0.77 Intermediate Similarity NPC148124
0.7677 Intermediate Similarity NPC204970
0.7653 Intermediate Similarity NPC99724
0.7639 Intermediate Similarity NPC248903
0.7593 Intermediate Similarity NPC26928
0.7535 Intermediate Similarity NPC250960
0.7535 Intermediate Similarity NPC71539
0.7512 Intermediate Similarity NPC266994
0.7487 Intermediate Similarity NPC174629
0.7473 Intermediate Similarity NPC287757
0.7473 Intermediate Similarity NPC319320
0.7462 Intermediate Similarity NPC315542
0.746 Intermediate Similarity NPC254700
0.7443 Intermediate Similarity NPC74216
0.7436 Intermediate Similarity NPC39822
0.7302 Intermediate Similarity NPC126556
0.73 Intermediate Similarity NPC469830
0.7299 Intermediate Similarity NPC475133
0.7286 Intermediate Similarity NPC473007
0.7264 Intermediate Similarity NPC477186
0.7252 Intermediate Similarity NPC470821
0.7246 Intermediate Similarity NPC127178
0.7228 Intermediate Similarity NPC473008
0.7228 Intermediate Similarity NPC254798
0.7216 Intermediate Similarity NPC89831
0.7196 Intermediate Similarity NPC119722
0.7192 Intermediate Similarity NPC473407
0.7192 Intermediate Similarity NPC473378
0.719 Intermediate Similarity NPC475147
0.719 Intermediate Similarity NPC163829
0.7189 Intermediate Similarity NPC303658
0.7189 Intermediate Similarity NPC324081
0.7178 Intermediate Similarity NPC124626
0.7174 Intermediate Similarity NPC9373
0.717 Intermediate Similarity NPC205926
0.7169 Intermediate Similarity NPC46259
0.7156 Intermediate Similarity NPC158551
0.715 Intermediate Similarity NPC328649
0.715 Intermediate Similarity NPC294951
0.7137 Intermediate Similarity NPC184680
0.7137 Intermediate Similarity NPC329480
0.7123 Intermediate Similarity NPC10653
0.7123 Intermediate Similarity NPC318525
0.7121 Intermediate Similarity NPC194671
0.7121 Intermediate Similarity NPC269750
0.7119 Intermediate Similarity NPC323858
0.7116 Intermediate Similarity NPC159815
0.7116 Intermediate Similarity NPC10732
0.7105 Intermediate Similarity NPC470785
0.7103 Intermediate Similarity NPC269449
0.71 Intermediate Similarity NPC469831
0.7077 Intermediate Similarity NPC471568
0.7077 Intermediate Similarity NPC473693
0.7067 Intermediate Similarity NPC17677
0.7059 Intermediate Similarity NPC283207
0.7059 Intermediate Similarity NPC233702
0.7056 Intermediate Similarity NPC279871
0.7054 Intermediate Similarity NPC194740
0.7053 Intermediate Similarity NPC56635
0.7048 Intermediate Similarity NPC471489
0.7044 Intermediate Similarity NPC94862
0.7037 Intermediate Similarity NPC470481
0.7037 Intermediate Similarity NPC470482
0.7031 Intermediate Similarity NPC470784
0.7028 Intermediate Similarity NPC14339
0.7026 Intermediate Similarity NPC186617
0.7023 Intermediate Similarity NPC476651
0.7019 Intermediate Similarity NPC161804
0.7014 Intermediate Similarity NPC473005
0.701 Intermediate Similarity NPC471771
0.701 Intermediate Similarity NPC304074
0.701 Intermediate Similarity NPC290755
0.7005 Intermediate Similarity NPC306804
0.6996 Remote Similarity NPC231924
0.6991 Remote Similarity NPC82541
0.699 Remote Similarity NPC196091
0.6986 Remote Similarity NPC305984
0.698 Remote Similarity NPC471050
0.698 Remote Similarity NPC471048
0.698 Remote Similarity NPC471049
0.6977 Remote Similarity NPC477160
0.6976 Remote Similarity NPC163961
0.6976 Remote Similarity NPC473305
0.6974 Remote Similarity NPC475393
0.6972 Remote Similarity NPC66191
0.6972 Remote Similarity NPC316297
0.6972 Remote Similarity NPC314817
0.697 Remote Similarity NPC476227
0.697 Remote Similarity NPC159767
0.697 Remote Similarity NPC155506
0.6968 Remote Similarity NPC476069
0.6959 Remote Similarity NPC127996
0.6959 Remote Similarity NPC223207
0.6957 Remote Similarity NPC82472
0.6954 Remote Similarity NPC310894
0.6952 Remote Similarity NPC5374
0.695 Remote Similarity NPC119652
0.695 Remote Similarity NPC97526
0.695 Remote Similarity NPC45037
0.6948 Remote Similarity NPC268077
0.6946 Remote Similarity NPC299806
0.6943 Remote Similarity NPC291173
0.6942 Remote Similarity NPC28510
0.6938 Remote Similarity NPC281629
0.6935 Remote Similarity NPC108434
0.6935 Remote Similarity NPC247298
0.6935 Remote Similarity NPC196243
0.6935 Remote Similarity NPC475215
0.6935 Remote Similarity NPC50016
0.6935 Remote Similarity NPC16188
0.6923 Remote Similarity NPC230313
0.6923 Remote Similarity NPC153923
0.6923 Remote Similarity NPC37957
0.692 Remote Similarity NPC19175
0.6919 Remote Similarity NPC273755
0.6919 Remote Similarity NPC248670
0.6912 Remote Similarity NPC326333
0.6909 Remote Similarity NPC195636
0.6908 Remote Similarity NPC473004
0.6905 Remote Similarity NPC71124
0.6904 Remote Similarity NPC256012
0.6904 Remote Similarity NPC317272
0.6904 Remote Similarity NPC268503
0.6904 Remote Similarity NPC250846
0.6904 Remote Similarity NPC42549
0.6904 Remote Similarity NPC240841
0.6901 Remote Similarity NPC207971
0.6897 Remote Similarity NPC469829
0.6893 Remote Similarity NPC474059
0.6892 Remote Similarity NPC274268
0.6891 Remote Similarity NPC25084
0.6891 Remote Similarity NPC247639
0.6888 Remote Similarity NPC473502
0.6887 Remote Similarity NPC472329
0.6887 Remote Similarity NPC472330
0.6884 Remote Similarity NPC26108
0.6884 Remote Similarity NPC308943
0.6884 Remote Similarity NPC16249
0.6884 Remote Similarity NPC473354
0.6884 Remote Similarity NPC158277
0.6883 Remote Similarity NPC474183
0.6881 Remote Similarity NPC270301
0.6875 Remote Similarity NPC203972
0.6872 Remote Similarity NPC189116
0.6872 Remote Similarity NPC472923
0.6869 Remote Similarity NPC230611
0.6866 Remote Similarity NPC475421
0.6863 Remote Similarity NPC102760
0.6862 Remote Similarity NPC245974
0.6861 Remote Similarity NPC128476
0.6859 Remote Similarity NPC476268
0.6857 Remote Similarity NPC272706
0.6856 Remote Similarity NPC241794
0.6853 Remote Similarity NPC41501
0.6852 Remote Similarity NPC100573
0.6852 Remote Similarity NPC207873
0.6852 Remote Similarity NPC478005
0.6849 Remote Similarity NPC326027
0.6847 Remote Similarity NPC108826
0.6847 Remote Similarity NPC471526
0.6847 Remote Similarity NPC219397
0.6844 Remote Similarity NPC122886
0.6842 Remote Similarity NPC243626
0.6842 Remote Similarity NPC202198
0.6842 Remote Similarity NPC198401
0.684 Remote Similarity NPC469689
0.684 Remote Similarity NPC471031
0.6835 Remote Similarity NPC295479
0.6835 Remote Similarity NPC220241
0.6834 Remote Similarity NPC137627
0.683 Remote Similarity NPC280272
0.6825 Remote Similarity NPC100863
0.6825 Remote Similarity NPC193906
0.6825 Remote Similarity NPC23080
0.6818 Remote Similarity NPC40234
0.6818 Remote Similarity NPC298449
0.6816 Remote Similarity NPC478007

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC473460 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
0.7824 Intermediate Similarity NPD6851 Approved
0.7824 Intermediate Similarity NPD6853 Approved
0.7812 Intermediate Similarity NPD7132 Clinical (unspecified phase)
0.7801 Intermediate Similarity NPD6297 Approved
0.7755 Intermediate Similarity NPD2843 Phase 2
0.7755 Intermediate Similarity NPD2845 Phase 2
0.7751 Intermediate Similarity NPD8149 Discontinued
0.7667 Intermediate Similarity NPD5561 Approved
0.7667 Intermediate Similarity NPD5562 Approved
0.7619 Intermediate Similarity NPD7559 Phase 2
0.7586 Intermediate Similarity NPD7255 Clinical (unspecified phase)
0.755 Intermediate Similarity NPD3631 Phase 3
0.7548 Intermediate Similarity NPD3591 Approved
0.7548 Intermediate Similarity NPD3592 Approved
0.7512 Intermediate Similarity NPD3106 Clinical (unspecified phase)
0.7487 Intermediate Similarity NPD4083 Discontinued
0.7455 Intermediate Similarity NPD3442 Approved
0.7455 Intermediate Similarity NPD3441 Approved
0.7454 Intermediate Similarity NPD6824 Clinical (unspecified phase)
0.745 Intermediate Similarity NPD5525 Clinical (unspecified phase)
0.7402 Intermediate Similarity NPD6877 Discontinued
0.7376 Intermediate Similarity NPD6046 Clinical (unspecified phase)
0.7359 Intermediate Similarity NPD7859 Phase 2
0.7356 Intermediate Similarity NPD5102 Clinical (unspecified phase)
0.7344 Intermediate Similarity NPD7608 Discontinued
0.7323 Intermediate Similarity NPD7281 Phase 3
0.7323 Intermediate Similarity NPD7280 Phase 3
0.7317 Intermediate Similarity NPD5071 Phase 2
0.7316 Intermediate Similarity NPD6533 Clinical (unspecified phase)
0.7304 Intermediate Similarity NPD7667 Clinical (unspecified phase)
0.7302 Intermediate Similarity NPD6063 Approved
0.7297 Intermediate Similarity NPD7131 Phase 3
0.7277 Intermediate Similarity NPD7225 Discontinued
0.7264 Intermediate Similarity NPD6608 Clinical (unspecified phase)
0.7256 Intermediate Similarity NPD5025 Approved
0.7238 Intermediate Similarity NPD7174 Clinical (unspecified phase)
0.7216 Intermediate Similarity NPD2215 Approved
0.7216 Intermediate Similarity NPD2216 Approved
0.7214 Intermediate Similarity NPD8103 Clinical (unspecified phase)
0.7202 Intermediate Similarity NPD7485 Phase 3
0.7202 Intermediate Similarity NPD7484 Phase 3
0.7192 Intermediate Similarity NPD5641 Discontinued
0.719 Intermediate Similarity NPD6644 Discontinued
0.7188 Intermediate Similarity NPD4885 Approved
0.7184 Intermediate Similarity NPD4604 Approved
0.7184 Intermediate Similarity NPD4605 Approved
0.7181 Intermediate Similarity NPD7729 Clinical (unspecified phase)
0.7181 Intermediate Similarity NPD3296 Phase 1
0.717 Intermediate Similarity NPD5658 Approved
0.7164 Intermediate Similarity NPD3154 Approved
0.7164 Intermediate Similarity NPD3153 Approved
0.7163 Intermediate Similarity NPD6612 Phase 2
0.7157 Intermediate Similarity NPD3633 Approved
0.7157 Intermediate Similarity NPD3634 Approved
0.7156 Intermediate Similarity NPD8318 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6377 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD5602 Clinical (unspecified phase)
0.7129 Intermediate Similarity NPD4084 Clinical (unspecified phase)
0.7124 Intermediate Similarity NPD6963 Approved
0.7124 Intermediate Similarity NPD6964 Approved
0.7123 Intermediate Similarity NPD7263 Phase 2
0.7121 Intermediate Similarity NPD7479 Phase 2
0.7113 Intermediate Similarity NPD2821 Approved
0.7101 Intermediate Similarity NPD4979 Clinical (unspecified phase)
0.7095 Intermediate Similarity NPD6795 Clinical (unspecified phase)
0.7089 Intermediate Similarity NPD8091 Phase 3
0.7081 Intermediate Similarity NPD6519 Phase 2
0.7062 Intermediate Similarity NPD7201 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD5896 Clinical (unspecified phase)
0.7056 Intermediate Similarity NPD5966 Clinical (unspecified phase)
0.7049 Intermediate Similarity NPD7153 Discontinued
0.7039 Intermediate Similarity NPD4539 Phase 1
0.7033 Intermediate Similarity NPD5547 Clinical (unspecified phase)
0.7028 Intermediate Similarity NPD7891 Discontinued
0.7023 Intermediate Similarity NPD4997 Clinical (unspecified phase)
0.7023 Intermediate Similarity NPD5645 Phase 3
0.701 Intermediate Similarity NPD3349 Phase 2
0.701 Intermediate Similarity NPD4157 Discontinued
0.701 Intermediate Similarity NPD7291 Discontinued
0.7005 Intermediate Similarity NPD4413 Clinical (unspecified phase)
0.7005 Intermediate Similarity NPD6365 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD7025 Clinical (unspecified phase)
0.6996 Remote Similarity NPD7821 Clinical (unspecified phase)
0.6995 Remote Similarity NPD7607 Clinical (unspecified phase)
0.699 Remote Similarity NPD5186 Approved
0.699 Remote Similarity NPD5183 Approved
0.6982 Remote Similarity NPD8311 Discontinued
0.6979 Remote Similarity NPD5773 Approved
0.6979 Remote Similarity NPD5772 Approved
0.6976 Remote Similarity NPD7617 Discontinued
0.6971 Remote Similarity NPD8249 Clinical (unspecified phase)
0.6968 Remote Similarity NPD7858 Clinical (unspecified phase)
0.6952 Remote Similarity NPD7811 Phase 3
0.6952 Remote Similarity NPD7810 Phase 3
0.6942 Remote Similarity NPD6656 Clinical (unspecified phase)
0.6939 Remote Similarity NPD3511 Discontinued
0.6931 Remote Similarity NPD6031 Approved
0.6931 Remote Similarity NPD6030 Approved
0.693 Remote Similarity NPD6494 Phase 2
0.693 Remote Similarity NPD4154 Approved
0.693 Remote Similarity NPD8027 Approved
0.6915 Remote Similarity NPD6211 Clinical (unspecified phase)
0.6913 Remote Similarity NPD6982 Phase 2
0.6912 Remote Similarity NPD4206 Approved
0.6912 Remote Similarity NPD6339 Approved
0.6912 Remote Similarity NPD6340 Approved
0.6904 Remote Similarity NPD4606 Clinical (unspecified phase)
0.6897 Remote Similarity NPD5917 Clinical (unspecified phase)
0.6895 Remote Similarity NPD5903 Approved
0.6895 Remote Similarity NPD5902 Approved
0.6892 Remote Similarity NPD5930 Phase 3
0.6891 Remote Similarity NPD6818 Clinical (unspecified phase)
0.6889 Remote Similarity NPD7426 Phase 1
0.6887 Remote Similarity NPD6238 Discontinued
0.6881 Remote Similarity NPD7827 Phase 1
0.6881 Remote Similarity NPD7178 Clinical (unspecified phase)
0.6875 Remote Similarity NPD7820 Phase 3
0.6875 Remote Similarity NPD7262 Phase 1
0.6875 Remote Similarity NPD3912 Discontinued
0.6875 Remote Similarity NPD7125 Discontinued
0.6872 Remote Similarity NPD7589 Clinical (unspecified phase)
0.6863 Remote Similarity NPD6618 Phase 2
0.6859 Remote Similarity NPD5811 Approved
0.6856 Remote Similarity NPD5967 Approved
0.6853 Remote Similarity NPD6107 Approved
0.685 Remote Similarity NPD4498 Clinical (unspecified phase)
0.6842 Remote Similarity NPD6662 Clinical (unspecified phase)
0.6838 Remote Similarity NPD7620 Phase 2
0.6832 Remote Similarity NPD5445 Approved
0.6828 Remote Similarity NPD4162 Approved
0.6825 Remote Similarity NPD4123 Phase 3
0.6822 Remote Similarity NPD3802 Phase 3
0.682 Remote Similarity NPD8463 Approved
0.6818 Remote Similarity NPD4166 Phase 2
0.6818 Remote Similarity NPD5847 Phase 1
0.6816 Remote Similarity NPD5313 Approved
0.6816 Remote Similarity NPD3965 Phase 1
0.6816 Remote Similarity NPD5312 Approved
0.6816 Remote Similarity NPD3437 Discontinued
0.6816 Remote Similarity NPD5334 Clinical (unspecified phase)
0.6814 Remote Similarity NPD7546 Discontinued
0.6814 Remote Similarity NPD7877 Suspended
0.6812 Remote Similarity NPD4258 Approved
0.6812 Remote Similarity NPD4259 Approved
0.681 Remote Similarity NPD5582 Discontinued
0.6808 Remote Similarity NPD3416 Discontinued
0.6806 Remote Similarity NPD7453 Approved
0.6806 Remote Similarity NPD6296 Discontinued
0.6806 Remote Similarity NPD7452 Approved
0.6806 Remote Similarity NPD7222 Phase 2
0.6804 Remote Similarity NPD6060 Clinical (unspecified phase)
0.6798 Remote Similarity NPD7038 Approved
0.6798 Remote Similarity NPD5192 Clinical (unspecified phase)
0.6798 Remote Similarity NPD7039 Approved
0.6792 Remote Similarity NPD6874 Approved
0.6789 Remote Similarity NPD7527 Clinical (unspecified phase)
0.6789 Remote Similarity NPD7526 Approved
0.6789 Remote Similarity NPD52 Approved
0.6788 Remote Similarity NPD7109 Clinical (unspecified phase)
0.6788 Remote Similarity NPD7110 Phase 1
0.6788 Remote Similarity NPD7118 Clinical (unspecified phase)
0.6786 Remote Similarity NPD6560 Approved
0.6786 Remote Similarity NPD7805 Phase 3
0.6786 Remote Similarity NPD8031 Discontinued
0.6783 Remote Similarity NPD6625 Approved
0.6777 Remote Similarity NPD7955 Approved
0.6777 Remote Similarity NPD7956 Approved
0.6777 Remote Similarity NPD7034 Discontinued
0.6774 Remote Similarity NPD7596 Clinical (unspecified phase)
0.6768 Remote Similarity NPD6457 Approved
0.6763 Remote Similarity NPD5620 Clinical (unspecified phase)
0.6763 Remote Similarity NPD8255 Phase 2
0.6763 Remote Similarity NPD5188 Clinical (unspecified phase)
0.6753 Remote Similarity NPD7945 Clinical (unspecified phase)
0.675 Remote Similarity NPD4926 Clinical (unspecified phase)
0.6746 Remote Similarity NPD4740 Approved
0.6746 Remote Similarity NPD5587 Approved
0.6744 Remote Similarity NPD7597 Clinical (unspecified phase)
0.6738 Remote Similarity NPD2458 Approved
0.6738 Remote Similarity NPD2460 Phase 3
0.6738 Remote Similarity NPD2459 Approved
0.6733 Remote Similarity NPD3793 Phase 3
0.6731 Remote Similarity NPD3408 Clinical (unspecified phase)
0.6726 Remote Similarity NPD8405 Clinical (unspecified phase)
0.6726 Remote Similarity NPD7278 Phase 2
0.6726 Remote Similarity NPD7279 Phase 2
0.6723 Remote Similarity NPD6517 Phase 3
0.6716 Remote Similarity NPD6720 Clinical (unspecified phase)
0.6716 Remote Similarity NPD5938 Phase 3
0.6714 Remote Similarity NPD5150 Phase 2
0.6712 Remote Similarity NPD6744 Clinical (unspecified phase)
0.6709 Remote Similarity NPD8016 Phase 3
0.6709 Remote Similarity NPD8017 Clinical (unspecified phase)
0.67 Remote Similarity NPD5680 Clinical (unspecified phase)
0.67 Remote Similarity NPD5137 Approved
0.6699 Remote Similarity NPD6045 Phase 3
0.6699 Remote Similarity NPD6021 Clinical (unspecified phase)
0.6698 Remote Similarity NPD7316 Discontinued
0.6698 Remote Similarity NPD956 Clinical (unspecified phase)
0.6698 Remote Similarity NPD6621 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   44455292
ChEMBL   CHEMBL438529
ZINC  

Physicochemical Properties

Molecular Weight:  785.37
ALogP:  -3.4514
MLogP:  4.21
XLogP:  2.958
# Rotatable Bonds:  16
Polar Surface Area:  212.41
# H-Bond Aceptor:  13
# H-Bond Donor:  4
# Rings:  4
# Heavy Atoms:  57

Download Data

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