Natural Product: NPC99864

Natural Product ID:  NPC99864
Common Name:   Tacrolimus
IUPAC Name:  
Synonyms:   Adoport; Advagraf; Capexion; Envarsus; FK-506; FR-900506; Modigraf; Perixis; Prograf; Protopic; Tacni; Tacrolimus; Tacrolimus Hydrate; Vivadex
Molecular Formula:   C44H69NO12
Standard InCHIKey:  QJJXYPPXXYFBGM-LFZNUXCKSA-N
Standard InCHI:  InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
Canonical SMILES:  C=CC[C@@H]1/C=C(C)/C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]1CC[C@H]([C@@H](C1)OC)O)/C)CCCC2
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
NPO31719 Streptomyces 6260 Species Streptomycetaceae Bacteria StreptomeDB*
NPO31767 Streptomyces 94128 Species Streptomycetaceae Bacteria StreptomeDB*
NPO4728.3 Streptomyces tsukubaensis nrrl 18488 Subspecies Streptomycetaceae Bacteria StreptomeDB*
NPO32368 Streptomyces kctc 11604bp Species Streptomycetaceae Bacteria StreptomeDB*
NPO31663 Streptomyces ma-6858 Species Streptomycetaceae Bacteria StreptomeDB*
NPO2914.3 Streptomyces glaucescens mtcc 5115 Subspecies Streptomycetaceae Bacteria StreptomeDB*
NPO22810 Streptomyces Species Streptomycetaceae Bacteria StreptomeDB*
NPO31857 Streptomyces tst10 Species Streptomycetaceae Bacteria StreptomeDB*
NPO4728 Streptomyces tsukubensis Species Streptomycetaceae Bacteria StreptomeDB*
NPO4728.4 Streptomyces tsukubaensis sp. nov. Subspecies Streptomycetaceae Bacteria StreptomeDB*
NPO31896 Streptomyces tst8 Species Streptomycetaceae Bacteria StreptomeDB*
NPO32287 Streptomyces kccm 11116p Species Streptomycetaceae Bacteria StreptomeDB*
NPO896.8 Streptomyces kanamyceticus kcc s-0433 Subspecies Streptomycetaceae Bacteria StreptomeDB*
NPO32076 Streptomyces ma 6949 Species Streptomycetaceae Bacteria StreptomeDB*
NPO896.9 Streptomyces kanamyceticus kcc s-0433t Subspecies Streptomycetaceae Bacteria StreptomeDB*
NPO27804.2 Streptomyces tacrolimicus atcc 55098t Subspecies Streptomycetaceae Bacteria StreptomeDB*
NPO31816 Streptomyces rm7011 Species Streptomycetaceae Bacteria StreptomeDB*
NPO22109.4 Streptomyces clavuligerus ckd1119 Subspecies Streptomycetaceae Bacteria StreptomeDB*
NPO22109.6 Streptomyces clavuligerus kctc 10561bp Subspecies Streptomycetaceae Bacteria StreptomeDB*
NPO1929.2 Streptomyces durmitorensis ms405t Subspecies Streptomycetaceae Bacteria StreptomeDB*
NPO31788 Streptomyces 49a Species Streptomycetaceae Bacteria StreptomeDB*
NPO4728.1 Streptomyces tsukubaensis 9993 nrrl18488 Subspecies Streptomycetaceae Bacteria StreptomeDB*
NPO4728.5 Streptomyces tsukubaensis yn06 Subspecies Streptomycetaceae Bacteria StreptomeDB*
NPO27804.1 Streptomyces tacrolimicus atcc 55098 Subspecies Streptomycetaceae Bacteria StreptomeDB*
NPO32285 Streptomyces atcc 53770 (ma 6548) Species Streptomycetaceae Bacteria StreptomeDB*
NPO32383 Streptomyces gt110507 Species Streptomycetaceae Bacteria StreptomeDB*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT4166 Individual Protein FK506-binding protein 1A Homo sapiens Kd = 0.2 nM 10.1016/0960-894X(95)00404-H
NPT284 Individual Protein Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform Homo sapiens Kd = 20 nM 10.1016/0960-894X(95)00404-H
NPT2 Others Unspecified IC50 = 0.5 nM 11881984
NPT2 Others Unspecified IC50 = 1 nM 10.1016/S0960-894X(01)80137-2
NPT32 Organism Mus musculus Mus musculus IC50 = 0.2 nM 10450987
NPT4166 Individual Protein FK506-binding protein 1A Homo sapiens EC50 = 0.9 nM 10450987
NPT284 Individual Protein Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform Homo sapiens IC50 = 14.8 nM 10450987
NPT32 Organism Mus musculus Mus musculus ED50 = 0.22 mg/kg 10450987
NPT32 Organism Mus musculus Mus musculus ED50 = 2.6 mg/kg 10450987
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 3.7 mg/kg 10450987
NPT2 Others Unspecified Therapeutic index = 17 10450987
NPT2 Others Unspecified IC50 = 2.54 nM 9871515
NPT605 Organism Homo sapiens Homo sapiens IC50 = 0.37 nM 9871515
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 0.15 mg/kg 9871515
NPT2 Others Unspecified IC50 = 11.1 nM 10425089
NPT2 Others Unspecified IC50 = 0.39 nM 10425089
NPT32 Organism Mus musculus Mus musculus IC50 = 0.29 nM 10.1016/S0960-894X(01)80265-1
NPT2246 Cell Line T-cells IC50 = 0.18 nM 10.1016/S0960-894X(01)81248-8
NPT4166 Individual Protein FK506-binding protein 1A Homo sapiens IC50 = 2.5 nM 9599228
NPT605 Organism Homo sapiens Homo sapiens IC50 = 0.48 nM 9599228
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 0.1 mpk/d 9599228
NPT940 Individual Protein Serine/threonine-protein kinase mTOR Homo sapiens IC50 = 3.162 nM 10843203
NPT2246 Cell Line T-cells IC50 = 0.9 nM 7537331
NPT2246 Cell Line T-cells IC50 = 0.5 nM 7537331
NPT29 Organism Rattus norvegicus Rattus norvegicus ED100 = 3 mg/kg 7537331
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 1.9 mg/kg 7537331
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 0.6 mg/kg 7537331
NPT29 Organism Rattus norvegicus Rattus norvegicus Therapeutic index = 2 14 day 7537331
NPT4166 Individual Protein FK506-binding protein 1A Homo sapiens Ki = 0.4 nM 9857082
NPT673 Organism Gallus gallus Gallus gallus ED50 = 0.5 nM 9857082
NPT32 Organism Mus musculus Mus musculus ED50 = 0.24 mg/kg 9873523
NPT32 Organism Mus musculus Mus musculus ED50 = 2.6 mg/kg 9873523
NPT32 Organism Mus musculus Mus musculus ED50 = 3.5 mg/kg 9873523
NPT32 Organism Mus musculus Mus musculus Therapeutic index = 15 9873523
NPT4166 Individual Protein FK506-binding protein 1A Homo sapiens IC50 = 2.3 nM 10543889
NPT605 Organism Homo sapiens Homo sapiens IC50 = 0.23 nM 10543889
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 0.15 mg/kg/day 10543889
NPT2246 Cell Line T-cells IC50 = 0.29 nM 10.1016/S0960-894X(01)80264-X
NPT4166 Individual Protein FK506-binding protein 1A Homo sapiens Kd = 0.2 nM 10.1016/S0960-894X(01)80992-6
NPT4166 Individual Protein FK506-binding protein 1A Homo sapiens IC50 = 1000 nM 7241506
NPT2 Others Unspecified IC50 = 0.19 nM 15369399
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 10 mg/kg 15369399
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 3 mg/kg 15369399
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 0.3 mg/kg 15369399
NPT927 Cell Line PBMC Homo sapiens IC50 = 0.29 nM 15369399
NPT940 Individual Protein Serine/threonine-protein kinase mTOR Homo sapiens IC50 = 0.95 nM 15369399
NPT2 Others Unspecified Ki = 35 nM 15369399
NPT32 Organism Mus musculus Mus musculus Activity = 2.33 mg/kg 16821768
NPT521 Cell Line RBL-2H3 Rattus norvegicus IC50 = 0.25 nM 16901696
NPT2 Others Unspecified IC50 = 2260 nM 18038971
NPT2 Others Unspecified IC50 = 1.50E-05 ug/ml 11575965
NPT2 Others Unspecified IC50 = 0.0016 ug/ml 11575965
NPT2 Others Unspecified IC50 = 1.50E-05 ug/ml 14738397
NPT2 Others Unspecified IC50 = 0.0016 ug/ml 14738397
NPT330 Organism Trichophyton mentagrophytes Trichophyton mentagrophytes MIC = 1 ug/ml 17664323
NPT330 Organism Trichophyton mentagrophytes Trichophyton mentagrophytes MIC80 = 1 ug/ml 17664323
NPT605 Organism Homo sapiens Homo sapiens Activity = 2.05 ug/ml 18025114
NPT605 Organism Homo sapiens Homo sapiens Activity = 4.2 ug/ml 18025114
NPT4169 Individual Protein Splicing factor 3B subunit 3 Homo sapiens IC50 = 13.8 nM 17643112
NPT4169 Individual Protein Splicing factor 3B subunit 3 Homo sapiens IC50 = 10.9 nM 17643112
NPT4169 Individual Protein Splicing factor 3B subunit 3 Homo sapiens Activity = 5.87 % 17643112
NPT4169 Individual Protein Splicing factor 3B subunit 3 Homo sapiens Activity = 1.18 % 17643112
NPT442 Individual Protein Ferritin light chain Equus caballus Potency = 31622.8 nM PubChem BioAssay data set
NPT442 Individual Protein Ferritin light chain Equus caballus Potency = 15848.9 nM PubChem BioAssay data set
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 11220.2 nM PubChem BioAssay data set
NPT923 Organism Rhizopus oryzae Rhizopus oryzae MIC <= 0.5 ug/ml 19451295
NPT3611 Organism Absidia corymbifera Lichtheimia corymbifera MIC <= 0.5 ug/ml 19451295
NPT3641 Organism Mucor circinelloides Mucor circinelloides MIC <= 0.5 ug/ml 19451295
NPT2 Others Unspecified MIC > 4 ug/ml 19451295
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 1510.1 nM PubChem BioAssay data set
NPT199 Individual Protein DNA polymerase kappa Homo sapiens Potency 15003 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 1694.4 nM PubChem BioAssay data set
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency 39810.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Ki = 33 nM 15781124
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens IC50 = 1000 nM DrugMatrix in vitro pharmacology data
NPT445 Individual Protein Peripheral myelin protein 22 Rattus norvegicus Potency 361.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 25574.8 nM PubChem BioAssay data set
NPT521 Cell Line RBL-2H3 Rattus norvegicus IC50 = 0.25 nM 22410084
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens IC50 = 3700 nM 14530907
NPT10 Individual Protein Geminin Homo sapiens Potency 18837.5 nM PubChem BioAssay data set
NPT4166 Individual Protein FK506-binding protein 1A Homo sapiens Ratio = 1 23301792
NPT4170 Individual Protein Peptidyl-prolyl cis-trans isomerase FKBP5 Homo sapiens Ki = 80 nM 23647266
NPT2 Others Unspecified Potency 2985.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 3349.8 nM PubChem BioAssay data set
NPT521 Cell Line RBL-2H3 Rattus norvegicus IC50 = 0.25 nM 23791076
NPT2 Others Unspecified IC50 = 0.056 nM 10.1039/C2MD20266B
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 16930.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 23914.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 37578 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6740 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 11220.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6309.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 12589.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 23710.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 18833.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 10682.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 4216.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 16785.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6682.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2660.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 14125.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 22387.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 10000 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 26603.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 266 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 5308 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 15848.9 nM PubChem BioAssay data set
NPT4171 Individual Protein FK506-binding protein 1B Homo sapiens Kd = 0.4 nM 24913411
NPT2 Others Unspecified Ratio = -1 21051535
NPT2 Others Unspecified Ratio = 0.7 21051535
NPT2 Others Unspecified Ratio = 3.5 21051535
NPT2 Others Unspecified Ratio = 80 21051535
NPT2 Others Unspecified Ratio = 81 21051535
NPT4023 Individual Protein Cytochrome P450 3A5 Homo sapiens Ratio IC50 = 5 22205779
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Ratio IC50 = 5 22205779
NPT4023 Individual Protein Cytochrome P450 3A5 Homo sapiens Ki = 2690 nM 22205779
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens IC50 = 120 nM 22205779
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens IC50 = 620 nM 22205779
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Inhibition = 42 % 22205779
NPT4023 Individual Protein Cytochrome P450 3A5 Homo sapiens Inhibition = 52 % 22205779
NPT4023 Individual Protein Cytochrome P450 3A5 Homo sapiens IC50 = 140 nM 22205779
NPT4023 Individual Protein Cytochrome P450 3A5 Homo sapiens IC50 = 630 nM 22205779
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Ki = 2660 nM 22205779
NPT543 Individual Protein Pregnane X receptor Homo sapiens EC50 = 5000 nM 20966043
NPT32 Organism Mus musculus Mus musculus Inhibition = 53 % 26786694
NPT4170 Individual Protein Peptidyl-prolyl cis-trans isomerase FKBP5 Homo sapiens Ki = 79 nM 26954324

  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 NPC99864 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
0.9919 High Similarity NPC120420
0.7704 Intermediate Similarity NPC314282
0.7609 Intermediate Similarity NPC316401
0.7556 Intermediate Similarity NPC313342
0.7556 Intermediate Similarity NPC314512
0.7556 Intermediate Similarity NPC313333
0.7556 Intermediate Similarity NPC314451
0.7353 Intermediate Similarity NPC314629
0.7338 Intermediate Similarity NPC316205
0.7338 Intermediate Similarity NPC315387
0.7293 Intermediate Similarity NPC6531
0.7252 Intermediate Similarity NPC1111
0.7252 Intermediate Similarity NPC261750
0.7226 Intermediate Similarity NPC316133
0.7226 Intermediate Similarity NPC318445
0.7218 Intermediate Similarity NPC30196
0.7206 Intermediate Similarity NPC23963
0.7185 Intermediate Similarity NPC314268
0.7185 Intermediate Similarity NPC477515
0.7185 Intermediate Similarity NPC67917
0.7185 Intermediate Similarity NPC313802
0.7121 Intermediate Similarity NPC60432
0.7 Intermediate Similarity NPC137453
0.6978 Remote Similarity NPC315783
0.694 Remote Similarity NPC469597
0.6912 Remote Similarity NPC475642
0.6901 Remote Similarity NPC329919
0.6901 Remote Similarity NPC477793
0.6899 Remote Similarity NPC321485
0.6899 Remote Similarity NPC322372
0.6899 Remote Similarity NPC319334
0.6899 Remote Similarity NPC317377
0.6899 Remote Similarity NPC327517
0.6884 Remote Similarity NPC477143
0.6884 Remote Similarity NPC477140
0.6875 Remote Similarity NPC120335
0.6861 Remote Similarity NPC106791
0.6861 Remote Similarity NPC156336
0.6861 Remote Similarity NPC120599
0.6861 Remote Similarity NPC200412
0.6861 Remote Similarity NPC201889
0.6835 Remote Similarity NPC475383
0.6835 Remote Similarity NPC156379
0.6822 Remote Similarity NPC227622
0.6812 Remote Similarity NPC241050
0.6794 Remote Similarity NPC476740
0.6794 Remote Similarity NPC476738
0.6791 Remote Similarity NPC474431
0.6791 Remote Similarity NPC474411
0.6786 Remote Similarity NPC273185
0.6769 Remote Similarity NPC309398
0.6767 Remote Similarity NPC315836
0.6767 Remote Similarity NPC313668
0.6761 Remote Similarity NPC309525
0.6741 Remote Similarity NPC275100
0.6739 Remote Similarity NPC235625
0.6735 Remote Similarity NPC75318
0.6718 Remote Similarity NPC472748
0.669 Remote Similarity NPC470922
0.6689 Remote Similarity NPC243902
0.6689 Remote Similarity NPC472430
0.6689 Remote Similarity NPC145899
0.6667 Remote Similarity NPC472749
0.6667 Remote Similarity NPC21713
0.6667 Remote Similarity NPC76999
0.6667 Remote Similarity NPC475608
0.6667 Remote Similarity NPC472751
0.6643 Remote Similarity NPC109607
0.6643 Remote Similarity NPC107338
0.6642 Remote Similarity NPC103391
0.6642 Remote Similarity NPC472536
0.6642 Remote Similarity NPC145501
0.6642 Remote Similarity NPC218602
0.6641 Remote Similarity NPC472747
0.6641 Remote Similarity NPC474581
0.6641 Remote Similarity NPC473816
0.6641 Remote Similarity NPC475367
0.6641 Remote Similarity NPC472750
0.6623 Remote Similarity NPC316249
0.6621 Remote Similarity NPC477196
0.6618 Remote Similarity NPC474497
0.6615 Remote Similarity NPC188785
0.66 Remote Similarity NPC200788
0.66 Remote Similarity NPC243680
0.6599 Remote Similarity NPC73829
0.6599 Remote Similarity NPC119794
0.6593 Remote Similarity NPC196073
0.6593 Remote Similarity NPC195435
0.6593 Remote Similarity NPC83005
0.6587 Remote Similarity NPC478037
0.6587 Remote Similarity NPC478036
0.6582 Remote Similarity NPC265699
0.6582 Remote Similarity NPC315809
0.6582 Remote Similarity NPC475527
0.6582 Remote Similarity NPC314050
0.6575 Remote Similarity NPC477197
0.6573 Remote Similarity NPC321197
0.6571 Remote Similarity NPC475775
0.6571 Remote Similarity NPC476529
0.6569 Remote Similarity NPC311592
0.6569 Remote Similarity NPC75167
0.6569 Remote Similarity NPC193471
0.6569 Remote Similarity NPC130124
0.6567 Remote Similarity NPC475150
0.6567 Remote Similarity NPC193765
0.6567 Remote Similarity NPC473807
0.6565 Remote Similarity NPC472754
0.6552 Remote Similarity NPC477192
0.6552 Remote Similarity NPC477191
0.6552 Remote Similarity NPC475281
0.6552 Remote Similarity NPC470475
0.6552 Remote Similarity NPC477193
0.6552 Remote Similarity NPC477075
0.6552 Remote Similarity NPC477194
0.6552 Remote Similarity NPC470476
0.6552 Remote Similarity NPC329923
0.6552 Remote Similarity NPC477078
0.6544 Remote Similarity NPC316984
0.6544 Remote Similarity NPC29501
0.6544 Remote Similarity NPC30911
0.6541 Remote Similarity NPC187497
0.6541 Remote Similarity NPC475599
0.6541 Remote Similarity NPC113620
0.6541 Remote Similarity NPC100612
0.6541 Remote Similarity NPC174336
0.6531 Remote Similarity NPC477195
0.6531 Remote Similarity NPC189393
0.6531 Remote Similarity NPC312650
0.6531 Remote Similarity NPC90814
0.6531 Remote Similarity NPC475472
0.6531 Remote Similarity NPC476776
0.6522 Remote Similarity NPC469877
0.6522 Remote Similarity NPC470919
0.6522 Remote Similarity NPC181145
0.6513 Remote Similarity NPC82931
0.6513 Remote Similarity NPC210729
0.6513 Remote Similarity NPC172365
0.651 Remote Similarity NPC280941
0.651 Remote Similarity NPC110700
0.651 Remote Similarity NPC262813
0.651 Remote Similarity NPC235772
0.651 Remote Similarity NPC472428
0.651 Remote Similarity NPC279915
0.6507 Remote Similarity NPC244296
0.6507 Remote Similarity NPC470913
0.6507 Remote Similarity NPC273878
0.6507 Remote Similarity NPC269484
0.6507 Remote Similarity NPC477076
0.6507 Remote Similarity NPC164476
0.6507 Remote Similarity NPC305793
0.6507 Remote Similarity NPC141600
0.6507 Remote Similarity NPC477077
0.6507 Remote Similarity NPC470518
0.6507 Remote Similarity NPC470912
0.6507 Remote Similarity NPC107536
0.6507 Remote Similarity NPC121601
0.6507 Remote Similarity NPC9470
0.6507 Remote Similarity NPC88311
0.6507 Remote Similarity NPC471471
0.6507 Remote Similarity NPC1314
0.6507 Remote Similarity NPC252289
0.6507 Remote Similarity NPC252657
0.6507 Remote Similarity NPC280029
0.6507 Remote Similarity NPC11577
0.6507 Remote Similarity NPC472267
0.6507 Remote Similarity NPC477079
0.6507 Remote Similarity NPC115656
0.6507 Remote Similarity NPC97918
0.6507 Remote Similarity NPC82380
0.6503 Remote Similarity NPC18945
0.6503 Remote Similarity NPC265557
0.6503 Remote Similarity NPC91693
0.6503 Remote Similarity NPC105926
0.65 Remote Similarity NPC297179
0.6496 Remote Similarity NPC469865
0.6489 Remote Similarity NPC472753
0.6486 Remote Similarity NPC225791
0.6483 Remote Similarity NPC470780
0.6483 Remote Similarity NPC204556
0.6479 Remote Similarity NPC470779
0.6475 Remote Similarity NPC44170
0.6475 Remote Similarity NPC259306
0.6475 Remote Similarity NPC470628
0.6475 Remote Similarity NPC474046
0.6467 Remote Similarity NPC141215
0.6467 Remote Similarity NPC251998
0.6467 Remote Similarity NPC190065
0.6467 Remote Similarity NPC471089
0.6466 Remote Similarity NPC64168
0.6463 Remote Similarity NPC473838
0.6463 Remote Similarity NPC262796
0.6463 Remote Similarity NPC172374
0.6463 Remote Similarity NPC271610
0.6463 Remote Similarity NPC264566
0.6463 Remote Similarity NPC173435
0.6463 Remote Similarity NPC475167
0.6463 Remote Similarity NPC301639
0.6463 Remote Similarity NPC329993
0.6463 Remote Similarity NPC476775
0.6463 Remote Similarity NPC476780

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC99864 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 NPD8415 Approved
0.976 High Similarity NPD8387 Clinical (unspecified phase)
0.8947 High Similarity NPD8384 Approved
0.8151 Intermediate Similarity NPD8414 Discontinued
0.7761 Intermediate Similarity NPD8451 Approved
0.7704 Intermediate Similarity NPD8448 Approved
0.7664 Intermediate Similarity NPD8391 Approved
0.7664 Intermediate Similarity NPD8390 Approved
0.7664 Intermediate Similarity NPD8392 Approved
0.7594 Intermediate Similarity NPD8274 Clinical (unspecified phase)
0.7556 Intermediate Similarity NPD8341 Approved
0.7556 Intermediate Similarity NPD8342 Approved
0.7556 Intermediate Similarity NPD8299 Approved
0.7556 Intermediate Similarity NPD8340 Approved
0.7407 Intermediate Similarity NPD8080 Discontinued
0.7372 Intermediate Similarity NPD8273 Phase 1
0.7293 Intermediate Similarity NPD8137 Clinical (unspecified phase)
0.7226 Intermediate Similarity NPD7642 Approved
0.708 Intermediate Similarity NPD6921 Approved
0.6985 Remote Similarity NPD7641 Discontinued
0.6978 Remote Similarity NPD7830 Approved
0.6978 Remote Similarity NPD7829 Approved
0.6957 Remote Similarity NPD8444 Approved
0.6948 Remote Similarity NPD8389 Clinical (unspecified phase)
0.6899 Remote Similarity NPD8276 Approved
0.6899 Remote Similarity NPD8275 Approved
0.6828 Remote Similarity NPD8338 Approved
0.6822 Remote Similarity NPD8083 Approved
0.6822 Remote Similarity NPD8139 Approved
0.6822 Remote Similarity NPD8085 Approved
0.6822 Remote Similarity NPD8138 Approved
0.6822 Remote Similarity NPD8084 Approved
0.6822 Remote Similarity NPD8082 Approved
0.6822 Remote Similarity NPD8086 Approved
0.6794 Remote Similarity NPD8393 Approved
0.6742 Remote Similarity NPD8140 Approved
0.6718 Remote Similarity NPD8081 Approved
0.6692 Remote Similarity NPD8300 Approved
0.6692 Remote Similarity NPD8301 Approved
0.6691 Remote Similarity NPD1376 Discontinued
0.6617 Remote Similarity NPD8307 Discontinued
0.6597 Remote Similarity NPD8074 Phase 3
0.6596 Remote Similarity NPD6909 Approved
0.6596 Remote Similarity NPD6908 Approved
0.6552 Remote Similarity NPD8336 Approved
0.6552 Remote Similarity NPD8337 Approved
0.6544 Remote Similarity NPD2204 Approved
0.6525 Remote Similarity NPD8347 Approved
0.6525 Remote Similarity NPD8346 Approved
0.6525 Remote Similarity NPD8345 Approved
0.6471 Remote Similarity NPD8087 Discontinued
0.6423 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6408 Remote Similarity NPD7299 Clinical (unspecified phase)
0.6397 Remote Similarity NPD8306 Approved
0.6397 Remote Similarity NPD8305 Approved
0.6389 Remote Similarity NPD8328 Phase 3
0.6364 Remote Similarity NPD8513 Phase 3
0.6364 Remote Similarity NPD8516 Approved
0.6364 Remote Similarity NPD8517 Approved
0.6364 Remote Similarity NPD8515 Approved
0.6324 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6319 Remote Similarity NPD8417 Discontinued
0.6308 Remote Similarity NPD7839 Suspended
0.6266 Remote Similarity NPD2575 Approved
0.625 Remote Similarity NPD7983 Approved
0.625 Remote Similarity NPD8267 Approved
0.625 Remote Similarity NPD8269 Approved
0.625 Remote Similarity NPD8268 Approved
0.625 Remote Similarity NPD8266 Approved
0.6232 Remote Similarity NPD6421 Discontinued
0.62 Remote Similarity NPD7260 Phase 2
0.6197 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6087 Remote Similarity NPD6686 Approved
0.6061 Remote Similarity NPD5349 Clinical (unspecified phase)
0.6058 Remote Similarity NPD7333 Discontinued
0.6053 Remote Similarity NPD2613 Approved
0.6053 Remote Similarity NPD6845 Suspended
0.6047 Remote Similarity NPD6698 Approved
0.6047 Remote Similarity NPD46 Approved
0.604 Remote Similarity NPD7746 Phase 1
0.604 Remote Similarity NPD7747 Phase 1
0.6039 Remote Similarity NPD3087 Approved
0.6039 Remote Similarity NPD3616 Approved
0.6039 Remote Similarity NPD3090 Approved
0.6039 Remote Similarity NPD2570 Approved
0.6039 Remote Similarity NPD4745 Approved
0.6039 Remote Similarity NPD2574 Discontinued
0.6039 Remote Similarity NPD2566 Approved
0.6039 Remote Similarity NPD2573 Approved
0.6039 Remote Similarity NPD3615 Approved
0.6039 Remote Similarity NPD2571 Approved
0.6039 Remote Similarity NPD3088 Approved
0.6039 Remote Similarity NPD3614 Approved
0.6039 Remote Similarity NPD4746 Phase 3
0.6039 Remote Similarity NPD3089 Approved
0.6039 Remote Similarity NPD2572 Clinical (unspecified phase)
0.6028 Remote Similarity NPD6430 Approved
0.6028 Remote Similarity NPD6429 Approved
0.5986 Remote Similarity NPD7624 Clinical (unspecified phase)
0.5986 Remote Similarity NPD7623 Phase 3
0.5975 Remote Similarity NPD5193 Discontinued
0.5962 Remote Similarity NPD4686 Approved
0.5962 Remote Similarity NPD4685 Phase 3
0.5962 Remote Similarity NPD4684 Phase 3
0.5962 Remote Similarity NPD6333 Approved
0.5962 Remote Similarity NPD6334 Approved
0.596 Remote Similarity NPD7319 Approved
0.5959 Remote Similarity NPD6319 Approved
0.5955 Remote Similarity NPD8368 Discontinued
0.5954 Remote Similarity NPD5779 Approved
0.5954 Remote Similarity NPD5778 Approved
0.5944 Remote Similarity NPD8407 Phase 2
0.5926 Remote Similarity NPD8323 Discontinued
0.5921 Remote Similarity NPD7751 Phase 1
0.5916 Remote Similarity NPD8319 Approved
0.5916 Remote Similarity NPD8320 Phase 1
0.5915 Remote Similarity NPD8297 Approved
0.5906 Remote Similarity NPD7492 Approved
0.5902 Remote Similarity NPD8435 Approved
0.5897 Remote Similarity NPD7966 Clinical (unspecified phase)
0.5894 Remote Similarity NPD7736 Approved
0.5893 Remote Similarity NPD7749 Clinical (unspecified phase)
0.5867 Remote Similarity NPD7507 Approved
0.5867 Remote Similarity NPD6616 Approved
0.5862 Remote Similarity NPD7500 Approved
0.5852 Remote Similarity NPD8029 Clinical (unspecified phase)
0.585 Remote Similarity NPD6054 Approved
0.5846 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5846 Remote Similarity NPD6101 Approved
0.5844 Remote Similarity NPD5202 Clinical (unspecified phase)
0.5828 Remote Similarity NPD7078 Approved
0.5828 Remote Similarity NPD8293 Discontinued
0.5817 Remote Similarity NPD6914 Discontinued
0.5816 Remote Similarity NPD8132 Clinical (unspecified phase)
0.5815 Remote Similarity NPD8360 Approved
0.5815 Remote Similarity NPD8361 Approved
0.5811 Remote Similarity NPD7739 Clinical (unspecified phase)
0.5804 Remote Similarity NPD6882 Approved
0.5796 Remote Similarity NPD5119 Approved
0.5796 Remote Similarity NPD5120 Approved
0.5796 Remote Similarity NPD5121 Approved
0.5792 Remote Similarity NPD8424 Clinical (unspecified phase)
0.5786 Remote Similarity NPD7899 Clinical (unspecified phase)
0.5772 Remote Similarity NPD6370 Approved
0.5764 Remote Similarity NPD8133 Approved
0.5758 Remote Similarity NPD6411 Approved
0.5752 Remote Similarity NPD2625 Approved
0.5752 Remote Similarity NPD2627 Approved
0.5752 Remote Similarity NPD2159 Approved
0.5752 Remote Similarity NPD2160 Approved
0.5752 Remote Similarity NPD2628 Approved
0.5752 Remote Similarity NPD2626 Approved
0.5743 Remote Similarity NPD6059 Approved
0.5742 Remote Similarity NPD4620 Approved
0.5742 Remote Similarity NPD5203 Approved
0.5742 Remote Similarity NPD5201 Approved
0.5742 Remote Similarity NPD4617 Approved
0.5734 Remote Similarity NPD7116 Clinical (unspecified phase)
0.5733 Remote Similarity NPD7122 Discontinued
0.5733 Remote Similarity NPD7604 Phase 2
0.5724 Remote Similarity NPD1000 Clinical (unspecified phase)
0.5714 Remote Similarity NPD4211 Phase 1
0.5705 Remote Similarity NPD6015 Approved
0.5705 Remote Similarity NPD6016 Approved
0.5698 Remote Similarity NPD8470 Clinical (unspecified phase)
0.5696 Remote Similarity NPD8265 Approved
0.5695 Remote Similarity NPD2611 Approved
0.5695 Remote Similarity NPD4215 Approved
0.5695 Remote Similarity NPD4217 Approved
0.5695 Remote Similarity NPD2612 Approved
0.5695 Remote Similarity NPD4218 Approved
0.5695 Remote Similarity NPD4216 Approved
0.5695 Remote Similarity NPD3132 Approved
0.5695 Remote Similarity NPD3131 Approved
0.5695 Remote Similarity NPD2610 Approved
0.5695 Remote Similarity NPD2609 Approved
0.5695 Remote Similarity NPD2608 Approved
0.5682 Remote Similarity NPD7838 Discovery
0.5676 Remote Similarity NPD7518 Approved
0.5676 Remote Similarity NPD7517 Approved
0.5676 Remote Similarity NPD7519 Approved
0.5667 Remote Similarity NPD5988 Approved
0.5663 Remote Similarity NPD7701 Phase 2
0.5646 Remote Similarity NPD7115 Discovery
0.5646 Remote Similarity NPD6009 Approved
0.5644 Remote Similarity NPD6681 Discovery
0.5634 Remote Similarity NPD6899 Approved
0.5634 Remote Similarity NPD6881 Approved
0.5625 Remote Similarity NPD6650 Approved
0.5625 Remote Similarity NPD6649 Approved
0.5625 Remote Similarity NPD8486 Clinical (unspecified phase)
0.5625 Remote Similarity NPD8130 Phase 1
0.5625 Remote Similarity NPD2690 Discontinued
0.5603 Remote Similarity NPD5739 Approved
0.5603 Remote Similarity NPD6402 Approved
0.5603 Remote Similarity NPD7128 Approved
0.5603 Remote Similarity NPD6675 Approved

Structure

External Identifiers

PubChem CID   445643
ChEMBL   CHEMBL269732
ZINC  

Physicochemical Properties

Molecular Weight:  803.48
ALogP:  -0.6481
MLogP:  4.87
XLogP:  3.309
# Rotatable Bonds:  18
Polar Surface Area:  178.36
# H-Bond Aceptor:  13
# H-Bond Donor:  3
# Rings:  4
# Heavy Atoms:  57

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Structure MOL file  
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Biological Activities  
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