Natural Product: NPC317642

Natural Product ID:  NPC317642
Common Name:   1H-Benzimidazol-2-Amine
IUPAC Name:   1H-benzimidazol-2-amine
Synonyms:  
Molecular Formula:   C7H7N3
Standard InCHIKey:  JWYUFVNJZUSCSM-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
Canonical SMILES:  N=c1[nH]c2c([nH]1)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
NPO31073 Ligusticum chuanxiong Species Apiaceae Eukaryota TCM_Taiwan*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1654 Individual Protein Urokinase-type plasminogen activator Homo sapiens IC50 = 200000 nM 11052791
NPT2645 Organism Giardia intestinalis Giardia intestinalis IC50 = 1902 nM 12127542
NPT992 Organism Entamoeba histolytica Entamoeba histolytica IC50 = 114 nM 12127542
NPT992 Organism Entamoeba histolytica Entamoeba histolytica IC50 = 114.82 nM 17074492
NPT6015 Individual Protein Pteridine reductase, putative Trypanosoma brucei brucei (strain 927/4 GUTat10.1) Ki = 288000 nM 19527033
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 31622.8 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 19952.6 nM PubChem BioAssay data set
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 19952.6 nM PubChem BioAssay data set
NPT1098 Individual Protein Eyes absent homolog 2 Homo sapiens Potency 19952.6 nM PubChem BioAssay data set
NPT546 Individual Protein Retinoid X receptor alpha Homo sapiens Potency 31622.8 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 28183.8 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 11220.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6513.1 nM PubChem BioAssay data set
NPT4106 Individual Protein Amine oxidase, copper containing Homo sapiens IC50 = 4100 nM 23664164
NPT6017 Individual Protein Amine oxidase, copper containing Rattus norvegicus IC50 = 1000 nM 23664164
NPT2 Others Unspecified Ki = 228000 nM 24015767
NPT2 Others Unspecified Potency 12328.4 nM PubChem BioAssay data set
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency 177.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 30700.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 38100.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 77115.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 545.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 30264.4 nM PubChem BioAssay data set
NPT317 Uncleic Acid Nucleic Acid IC50 > 11000000 nM 25466178
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency 24598.3 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency 68346.6 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency 43123.8 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency 49080.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 24250.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 24598.3 nM PubChem BioAssay data set

  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 NPC317642 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
0.75 Intermediate Similarity NPC134825
0.7347 Intermediate Similarity NPC229477
0.7222 Intermediate Similarity NPC474430
0.7193 Intermediate Similarity NPC314141
0.7155 Intermediate Similarity NPC125416
0.7143 Intermediate Similarity NPC271732
0.7109 Intermediate Similarity NPC216159
0.7091 Intermediate Similarity NPC313362
0.7021 Intermediate Similarity NPC301874
0.6791 Remote Similarity NPC42483
0.6737 Remote Similarity NPC66775
0.6731 Remote Similarity NPC173991
0.6594 Remote Similarity NPC114209
0.6435 Remote Similarity NPC24060
0.6325 Remote Similarity NPC302790
0.6325 Remote Similarity NPC164802
0.6279 Remote Similarity NPC145754
0.6275 Remote Similarity NPC307456
0.6261 Remote Similarity NPC328877
0.6226 Remote Similarity NPC262295
0.6204 Remote Similarity NPC92689
0.619 Remote Similarity NPC475915
0.6179 Remote Similarity NPC313673
0.6154 Remote Similarity NPC75999
0.6154 Remote Similarity NPC15839
0.614 Remote Similarity NPC326792
0.6122 Remote Similarity NPC300238
0.6111 Remote Similarity NPC315403
0.6102 Remote Similarity NPC434
0.6102 Remote Similarity NPC20322
0.6102 Remote Similarity NPC79618
0.6099 Remote Similarity NPC204141
0.6098 Remote Similarity NPC143156
0.6098 Remote Similarity NPC288232
0.6075 Remote Similarity NPC43655
0.6055 Remote Similarity NPC191444
0.6053 Remote Similarity NPC75496
0.6031 Remote Similarity NPC469949
0.6019 Remote Similarity NPC111233
0.6019 Remote Similarity NPC30445
0.5963 Remote Similarity NPC240134
0.5963 Remote Similarity NPC176858
0.5963 Remote Similarity NPC107135
0.5954 Remote Similarity NPC252794
0.5948 Remote Similarity NPC291610
0.5942 Remote Similarity NPC125746
0.5935 Remote Similarity NPC296163
0.5893 Remote Similarity NPC322040
0.5893 Remote Similarity NPC469330
0.5872 Remote Similarity NPC297532
0.5871 Remote Similarity NPC314557
0.5846 Remote Similarity NPC41174
0.5811 Remote Similarity NPC120070
0.5804 Remote Similarity NPC108800
0.5796 Remote Similarity NPC315715
0.5794 Remote Similarity NPC84268
0.5776 Remote Similarity NPC213774
0.5766 Remote Similarity NPC78154
0.5762 Remote Similarity NPC470204
0.5752 Remote Similarity NPC476483
0.5748 Remote Similarity NPC192209
0.5735 Remote Similarity NPC476687
0.5735 Remote Similarity NPC476689
0.5735 Remote Similarity NPC476685
0.5725 Remote Similarity NPC254698
0.5724 Remote Similarity NPC253687
0.5724 Remote Similarity NPC470203
0.5705 Remote Similarity NPC476297
0.5705 Remote Similarity NPC476219
0.5683 Remote Similarity NPC198988
0.568 Remote Similarity NPC187036
0.5672 Remote Similarity NPC250361
0.5652 Remote Similarity NPC316104
0.5652 Remote Similarity NPC162417
0.5643 Remote Similarity NPC325252
0.5643 Remote Similarity NPC218268
0.563 Remote Similarity NPC209389
0.5625 Remote Similarity NPC313449
0.5625 Remote Similarity NPC31651
0.562 Remote Similarity NPC22079
0.5616 Remote Similarity NPC143872
0.5614 Remote Similarity NPC7067
0.5606 Remote Similarity NPC283130
0.5606 Remote Similarity NPC328683

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC317642 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
0.802 Intermediate Similarity NPD9270 Clinical (unspecified phase)
0.7477 Intermediate Similarity NPD526 Approved
0.7411 Intermediate Similarity NPD560 Approved
0.7411 Intermediate Similarity NPD561 Approved
0.7377 Intermediate Similarity NPD3424 Clinical (unspecified phase)
0.7282 Intermediate Similarity NPD462 Approved
0.7282 Intermediate Similarity NPD463 Approved
0.7282 Intermediate Similarity NPD464 Approved
0.7273 Intermediate Similarity NPD1949 Approved
0.7273 Intermediate Similarity NPD1950 Approved
0.7265 Intermediate Similarity NPD764 Phase 3
0.7179 Intermediate Similarity NPD9700 Clinical (unspecified phase)
0.7165 Intermediate Similarity NPD1515 Discontinued
0.7155 Intermediate Similarity NPD9719 Approved
0.7155 Intermediate Similarity NPD5243 Approved
0.7155 Intermediate Similarity NPD5244 Approved
0.7155 Intermediate Similarity NPD5245 Approved
0.7155 Intermediate Similarity NPD9720 Approved
0.7049 Intermediate Similarity NPD3080 Clinical (unspecified phase)
0.7034 Intermediate Similarity NPD541 Approved
0.7034 Intermediate Similarity NPD726 Discontinued
0.7 Intermediate Similarity NPD1728 Clinical (unspecified phase)
0.6942 Remote Similarity NPD9527 Approved
0.6942 Remote Similarity NPD9528 Approved
0.6864 Remote Similarity NPD2464 Approved
0.6864 Remote Similarity NPD2463 Approved
0.6864 Remote Similarity NPD2467 Approved
0.6791 Remote Similarity NPD9724 Phase 1
0.6696 Remote Similarity NPD1539 Approved
0.6639 Remote Similarity NPD202 Clinical (unspecified phase)
0.6637 Remote Similarity NPD233 Clinical (unspecified phase)
0.6529 Remote Similarity NPD153 Clinical (unspecified phase)
0.6496 Remote Similarity NPD909 Clinical (unspecified phase)
0.6446 Remote Similarity NPD1171 Approved
0.6435 Remote Similarity NPD990 Approved
0.6435 Remote Similarity NPD993 Approved
0.6422 Remote Similarity NPD9188 Approved
0.6418 Remote Similarity NPD2528 Approved
0.6393 Remote Similarity NPD299 Phase 3
0.6378 Remote Similarity NPD2143 Discontinued
0.6349 Remote Similarity NPD2964 Clinical (unspecified phase)
0.6336 Remote Similarity NPD2033 Phase 2
0.6325 Remote Similarity NPD477 Phase 1
0.6324 Remote Similarity NPD7044 Discontinued
0.6288 Remote Similarity NPD809 Discontinued
0.6281 Remote Similarity NPD1813 Discontinued
0.6269 Remote Similarity NPD2867 Approved
0.6269 Remote Similarity NPD2399 Clinical (unspecified phase)
0.6268 Remote Similarity NPD9709 Approved
0.6268 Remote Similarity NPD9708 Approved
0.6262 Remote Similarity NPD297 Approved
0.6262 Remote Similarity NPD9350 Approved
0.6262 Remote Similarity NPD9348 Approved
0.6262 Remote Similarity NPD9349 Approved
0.6262 Remote Similarity NPD9351 Phase 3
0.6262 Remote Similarity NPD9 Approved
0.626 Remote Similarity NPD4866 Approved
0.626 Remote Similarity NPD4867 Approved
0.626 Remote Similarity NPD3841 Phase 3
0.625 Remote Similarity NPD9304 Approved
0.6207 Remote Similarity NPD2927 Phase 3
0.617 Remote Similarity NPD4402 Clinical (unspecified phase)
0.6165 Remote Similarity NPD1316 Discontinued
0.6148 Remote Similarity NPD2032 Discontinued
0.614 Remote Similarity NPD479 Approved
0.6132 Remote Similarity NPD305 Approved
0.6132 Remote Similarity NPD304 Approved
0.6115 Remote Similarity NPD2129 Approved
0.6111 Remote Similarity NPD9108 Approved
0.6102 Remote Similarity NPD1054 Approved
0.6102 Remote Similarity NPD458 Approved
0.6068 Remote Similarity NPD156 Phase 3
0.6033 Remote Similarity NPD3001 Approved
0.6033 Remote Similarity NPD2999 Approved
0.6031 Remote Similarity NPD6713 Approved
0.6031 Remote Similarity NPD6712 Approved
0.6029 Remote Similarity NPD6102 Clinical (unspecified phase)
0.6026 Remote Similarity NPD2478 Clinical (unspecified phase)
0.6026 Remote Similarity NPD2392 Clinical (unspecified phase)
0.6016 Remote Similarity NPD9598 Discontinued
0.6 Remote Similarity NPD8128 Discontinued
0.5987 Remote Similarity NPD773 Approved
0.5986 Remote Similarity NPD2529 Approved
0.5984 Remote Similarity NPD1299 Clinical (unspecified phase)
0.5971 Remote Similarity NPD3625 Discontinued
0.597 Remote Similarity NPD988 Discontinued
0.5969 Remote Similarity NPD3623 Clinical (unspecified phase)
0.5969 Remote Similarity NPD3622 Clinical (unspecified phase)
0.5968 Remote Similarity NPD1720 Phase 2
0.5968 Remote Similarity NPD1723 Phase 2
0.5966 Remote Similarity NPD445 Discontinued
0.5966 Remote Similarity NPD1112 Phase 3
0.5966 Remote Similarity NPD1111 Phase 3
0.596 Remote Similarity NPD509 Phase 3
0.5957 Remote Similarity NPD9254 Phase 3
0.5954 Remote Similarity NPD1836 Discontinued
0.5954 Remote Similarity NPD6900 Discontinued
0.5952 Remote Similarity NPD1216 Clinical (unspecified phase)
0.5948 Remote Similarity NPD707 Approved
0.5942 Remote Similarity NPD544 Clinical (unspecified phase)
0.5938 Remote Similarity NPD4811 Discontinued
0.5935 Remote Similarity NPD1311 Approved
0.5932 Remote Similarity NPD414 Discontinued
0.5926 Remote Similarity NPD3652 Approved
0.5921 Remote Similarity NPD6767 Clinical (unspecified phase)
0.592 Remote Similarity NPD6070 Approved
0.592 Remote Similarity NPD6069 Approved
0.5902 Remote Similarity NPD3865 Approved
0.5896 Remote Similarity NPD1619 Phase 3
0.5893 Remote Similarity NPD243 Approved
0.5893 Remote Similarity NPD8 Approved
0.589 Remote Similarity NPD2660 Approved
0.589 Remote Similarity NPD2128 Phase 1
0.589 Remote Similarity NPD2662 Approved
0.5882 Remote Similarity NPD261 Approved
0.5878 Remote Similarity NPD4985 Clinical (unspecified phase)
0.5877 Remote Similarity NPD9352 Approved
0.5873 Remote Similarity NPD2638 Clinical (unspecified phase)
0.5865 Remote Similarity NPD2036 Approved
0.5862 Remote Similarity NPD499 Phase 3
0.5859 Remote Similarity NPD6892 Discontinued
0.5857 Remote Similarity NPD9245 Clinical (unspecified phase)
0.5857 Remote Similarity NPD174 Discontinued
0.5855 Remote Similarity NPD1313 Approved
0.5846 Remote Similarity NPD5787 Discontinued
0.5845 Remote Similarity NPD2866 Approved
0.5841 Remote Similarity NPD665 Phase 2
0.5839 Remote Similarity NPD212 Discontinued
0.5833 Remote Similarity NPD278 Approved
0.5833 Remote Similarity NPD6299 Approved
0.5833 Remote Similarity NPD3240 Phase 2
0.5833 Remote Similarity NPD6300 Approved
0.5833 Remote Similarity NPD1569 Phase 2
0.5833 Remote Similarity NPD1824 Discontinued
0.5833 Remote Similarity NPD5253 Approved
0.5833 Remote Similarity NPD9499 Clinical (unspecified phase)
0.5828 Remote Similarity NPD1015 Phase 2
0.5828 Remote Similarity NPD1016 Phase 2
0.5821 Remote Similarity NPD8263 Discontinued
0.5812 Remote Similarity NPD708 Approved
0.5812 Remote Similarity NPD4734 Approved
0.5812 Remote Similarity NPD4735 Approved
0.5809 Remote Similarity NPD803 Phase 1
0.5806 Remote Similarity NPD3387 Approved
0.5806 Remote Similarity NPD453 Phase 1
0.5806 Remote Similarity NPD452 Phase 1
0.5794 Remote Similarity NPD1312 Approved
0.5785 Remote Similarity NPD1721 Clinical (unspecified phase)
0.5785 Remote Similarity NPD1342 Approved
0.5778 Remote Similarity NPD9305 Clinical (unspecified phase)
0.5776 Remote Similarity NPD9353 Approved
0.5772 Remote Similarity NPD2521 Approved
0.5772 Remote Similarity NPD2519 Approved
0.5772 Remote Similarity NPD2518 Approved
0.5772 Remote Similarity NPD3565 Approved
0.5772 Remote Similarity NPD3036 Approved
0.5772 Remote Similarity NPD2150 Discontinued
0.5772 Remote Similarity NPD3566 Approved
0.5764 Remote Similarity NPD4351 Clinical (unspecified phase)
0.576 Remote Similarity NPD5629 Discontinued
0.5752 Remote Similarity NPD1333 Phase 3
0.5752 Remote Similarity NPD1702 Phase 3
0.5752 Remote Similarity NPD1394 Approved
0.575 Remote Similarity NPD3545 Approved
0.575 Remote Similarity NPD3546 Approved
0.5745 Remote Similarity NPD758 Approved
0.5739 Remote Similarity NPD716 Approved
0.5738 Remote Similarity NPD1107 Approved
0.5738 Remote Similarity NPD1108 Approved
0.5732 Remote Similarity NPD7032 Approved
0.5725 Remote Similarity NPD3462 Approved
0.5725 Remote Similarity NPD1561 Phase 2
0.5725 Remote Similarity NPD3461 Approved
0.5724 Remote Similarity NPD5551 Clinical (unspecified phase)
0.5723 Remote Similarity NPD676 Discontinued
0.5714 Remote Similarity NPD2925 Approved
0.5714 Remote Similarity NPD1262 Discovery
0.5714 Remote Similarity NPD2924 Approved
0.5703 Remote Similarity NPD922 Approved
0.5702 Remote Similarity NPD4114 Approved
0.5702 Remote Similarity NPD4115 Approved
0.5694 Remote Similarity NPD9469 Approved
0.5692 Remote Similarity NPD678 Discontinued
0.568 Remote Similarity NPD2914 Approved
0.568 Remote Similarity NPD2913 Approved
0.568 Remote Similarity NPD1175 Approved
0.568 Remote Similarity NPD2587 Approved
0.5659 Remote Similarity NPD1479 Clinical (unspecified phase)
0.5659 Remote Similarity NPD1306 Clinical (unspecified phase)
0.5652 Remote Similarity NPD4649 Clinical (unspecified phase)
0.5652 Remote Similarity NPD412 Approved
0.5641 Remote Similarity NPD2875 Clinical (unspecified phase)
0.5639 Remote Similarity NPD1324 Clinical (unspecified phase)
0.5638 Remote Similarity NPD2603 Clinical (unspecified phase)
0.5635 Remote Similarity NPD4085 Approved
0.5634 Remote Similarity NPD1902 Approved
0.5634 Remote Similarity NPD680 Discontinued
0.5634 Remote Similarity NPD1904 Approved
0.563 Remote Similarity NPD1396 Approved
0.5625 Remote Similarity NPD1057 Approved

Structure

External Identifiers

PubChem CID   13624
ChEMBL   CHEMBL305513
ZINC  

Physicochemical Properties

Molecular Weight:  133.06
ALogP:  -0.4695
MLogP:  1.9
XLogP:  2.148
# Rotatable Bonds:  0
Polar Surface Area:  47.91
# H-Bond Aceptor:  3
# H-Bond Donor:  3
# Rings:  2
# Heavy Atoms:  10

Download Data

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Biological Activities  
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