Natural Product: NPC68055

Natural Product ID:  NPC68055
Common Name:   3-(2-Azaniumylethyl)Phenolate
IUPAC Name:   3-(2-azaniumylethyl)phenolate
Synonyms:   2-(3-Hydroxyphenyl)Ethylamine
Molecular Formula:   C8H11NO
Standard InCHIKey:  GHFGJTVYMNRGBY-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2
Canonical SMILES:  NCCc1cccc(c1)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
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[8255370]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[8232728]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT242 Individual Protein Dopamine D1 receptor Homo sapiens Ki = 48000 nM 9784114
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens Ki = 20000 nM 9784114
NPT1528 Individual Protein Phenylethanolamine N-methyltransferase Bos taurus Ki = 1250000 nM 2913308
NPT976 Individual Protein Trace amine-associated receptor 1 Homo sapiens EC50 = 1740 nM 18602830
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 3548.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 35481.3 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 NPC68055 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
0.9278 High Similarity NPC125732
0.9135 High Similarity NPC146422
0.88 High Similarity NPC29601
0.8716 High Similarity NPC137096
0.8667 High Similarity NPC290566
0.8667 High Similarity NPC145638
0.8636 High Similarity NPC85276
0.8542 High Similarity NPC27974
0.8491 Intermediate Similarity NPC172046
0.8482 Intermediate Similarity NPC115627
0.8482 Intermediate Similarity NPC118522
0.8482 Intermediate Similarity NPC169207
0.8431 Intermediate Similarity NPC155847
0.8431 Intermediate Similarity NPC289381
0.8367 Intermediate Similarity NPC192
0.8333 Intermediate Similarity NPC21890
0.83 Intermediate Similarity NPC215351
0.83 Intermediate Similarity NPC20142
0.8273 Intermediate Similarity NPC142599
0.8269 Intermediate Similarity NPC178902
0.8235 Intermediate Similarity NPC107619
0.8229 Intermediate Similarity NPC150837
0.82 Intermediate Similarity NPC210497
0.82 Intermediate Similarity NPC94139
0.82 Intermediate Similarity NPC162314
0.82 Intermediate Similarity NPC147284
0.82 Intermediate Similarity NPC3358
0.82 Intermediate Similarity NPC55903
0.82 Intermediate Similarity NPC306884
0.8198 Intermediate Similarity NPC213
0.8198 Intermediate Similarity NPC10286
0.819 Intermediate Similarity NPC140359
0.819 Intermediate Similarity NPC13020
0.8182 Intermediate Similarity NPC59387
0.8144 Intermediate Similarity NPC155393
0.8125 Intermediate Similarity NPC106551
0.8125 Intermediate Similarity NPC188867
0.8125 Intermediate Similarity NPC281686
0.8119 Intermediate Similarity NPC245187
0.8119 Intermediate Similarity NPC76938
0.81 Intermediate Similarity NPC231150
0.8061 Intermediate Similarity NPC307235
0.8061 Intermediate Similarity NPC407
0.8061 Intermediate Similarity NPC23167
0.8058 Intermediate Similarity NPC303611
0.8058 Intermediate Similarity NPC290515
0.8058 Intermediate Similarity NPC226096
0.8058 Intermediate Similarity NPC164514
0.8058 Intermediate Similarity NPC108606
0.8056 Intermediate Similarity NPC153690
0.8041 Intermediate Similarity NPC175313
0.8039 Intermediate Similarity NPC32714
0.8039 Intermediate Similarity NPC274678
0.8037 Intermediate Similarity NPC231705
0.8034 Intermediate Similarity NPC318777
0.8 Intermediate Similarity NPC312304
0.7983 Intermediate Similarity NPC323775
0.7983 Intermediate Similarity NPC236347
0.7982 Intermediate Similarity NPC258056
0.798 Intermediate Similarity NPC113460
0.798 Intermediate Similarity NPC25493
0.798 Intermediate Similarity NPC19680
0.7963 Intermediate Similarity NPC142297
0.7963 Intermediate Similarity NPC186469
0.7961 Intermediate Similarity NPC312132
0.7961 Intermediate Similarity NPC259512
0.7961 Intermediate Similarity NPC202986
0.7959 Intermediate Similarity NPC197783
0.7944 Intermediate Similarity NPC42383
0.7938 Intermediate Similarity NPC265146
0.7921 Intermediate Similarity NPC304541
0.7917 Intermediate Similarity NPC145888
0.7917 Intermediate Similarity NPC16031
0.7917 Intermediate Similarity NPC161593
0.7913 Intermediate Similarity NPC283760
0.7913 Intermediate Similarity NPC239697
0.7909 Intermediate Similarity NPC474149
0.79 Intermediate Similarity NPC258219
0.79 Intermediate Similarity NPC177420
0.79 Intermediate Similarity NPC280347
0.79 Intermediate Similarity NPC123273
0.79 Intermediate Similarity NPC242240
0.79 Intermediate Similarity NPC318325
0.7899 Intermediate Similarity NPC318965
0.7895 Intermediate Similarity NPC120075
0.789 Intermediate Similarity NPC96224
0.789 Intermediate Similarity NPC24101
0.789 Intermediate Similarity NPC97811
0.7885 Intermediate Similarity NPC474073
0.7885 Intermediate Similarity NPC156313
0.7885 Intermediate Similarity NPC32674
0.7885 Intermediate Similarity NPC109955
0.7885 Intermediate Similarity NPC79241
0.7885 Intermediate Similarity NPC6597
0.7885 Intermediate Similarity NPC152097
0.7864 Intermediate Similarity NPC222146
0.7857 Intermediate Similarity NPC286904
0.7857 Intermediate Similarity NPC248817
0.7843 Intermediate Similarity NPC29373
0.7833 Intermediate Similarity NPC322366
0.783 Intermediate Similarity NPC327226
0.7822 Intermediate Similarity NPC300017
0.7822 Intermediate Similarity NPC55561
0.7818 Intermediate Similarity NPC316052
0.781 Intermediate Similarity NPC260775
0.781 Intermediate Similarity NPC299762
0.781 Intermediate Similarity NPC33675
0.7788 Intermediate Similarity NPC115803
0.7767 Intermediate Similarity NPC27323
0.7767 Intermediate Similarity NPC152415
0.7767 Intermediate Similarity NPC316301
0.7759 Intermediate Similarity NPC268572
0.7755 Intermediate Similarity NPC124436
0.7745 Intermediate Similarity NPC155908
0.7745 Intermediate Similarity NPC45040
0.7745 Intermediate Similarity NPC306074
0.7739 Intermediate Similarity NPC283468
0.7736 Intermediate Similarity NPC72729
0.7736 Intermediate Similarity NPC48730
0.7736 Intermediate Similarity NPC70677
0.7736 Intermediate Similarity NPC294741
0.7736 Intermediate Similarity NPC12931
0.7736 Intermediate Similarity NPC130756
0.7736 Intermediate Similarity NPC166761
0.7736 Intermediate Similarity NPC10588
0.7736 Intermediate Similarity NPC130103
0.7736 Intermediate Similarity NPC174911
0.7736 Intermediate Similarity NPC248396
0.7736 Intermediate Similarity NPC129373
0.7724 Intermediate Similarity NPC329595
0.7724 Intermediate Similarity NPC326599
0.7714 Intermediate Similarity NPC315921
0.7714 Intermediate Similarity NPC475078
0.77 Intermediate Similarity NPC184169
0.7692 Intermediate Similarity NPC257182
0.7685 Intermediate Similarity NPC150254
0.7685 Intermediate Similarity NPC226778
0.7685 Intermediate Similarity NPC304761
0.7685 Intermediate Similarity NPC147000
0.7679 Intermediate Similarity NPC163674
0.7672 Intermediate Similarity NPC317784
0.7672 Intermediate Similarity NPC142638
0.7672 Intermediate Similarity NPC122009
0.767 Intermediate Similarity NPC271440
0.767 Intermediate Similarity NPC325292
0.767 Intermediate Similarity NPC138117
0.7664 Intermediate Similarity NPC284011
0.7664 Intermediate Similarity NPC252105
0.7664 Intermediate Similarity NPC72947
0.7664 Intermediate Similarity NPC12221
0.7664 Intermediate Similarity NPC110764
0.7664 Intermediate Similarity NPC143659
0.7664 Intermediate Similarity NPC100340
0.7661 Intermediate Similarity NPC88667
0.7647 Intermediate Similarity NPC151764
0.7632 Intermediate Similarity NPC118202
0.7627 Intermediate Similarity NPC284078
0.7627 Intermediate Similarity NPC318357
0.7624 Intermediate Similarity NPC104216
0.7596 Intermediate Similarity NPC151715
0.7596 Intermediate Similarity NPC128062
0.7593 Intermediate Similarity NPC85479
0.7593 Intermediate Similarity NPC168393
0.7593 Intermediate Similarity NPC106396
0.7593 Intermediate Similarity NPC222522
0.7593 Intermediate Similarity NPC168303
0.7593 Intermediate Similarity NPC235762
0.7593 Intermediate Similarity NPC108497
0.7593 Intermediate Similarity NPC196479
0.7593 Intermediate Similarity NPC71002
0.7593 Intermediate Similarity NPC471228
0.7593 Intermediate Similarity NPC233827
0.7593 Intermediate Similarity NPC53051
0.7593 Intermediate Similarity NPC313030
0.7593 Intermediate Similarity NPC302219
0.7593 Intermediate Similarity NPC24404
0.7593 Intermediate Similarity NPC146798
0.7593 Intermediate Similarity NPC249828
0.7593 Intermediate Similarity NPC94351
0.7593 Intermediate Similarity NPC242342
0.7573 Intermediate Similarity NPC204210
0.757 Intermediate Similarity NPC211885
0.7565 Intermediate Similarity NPC317254
0.7563 Intermediate Similarity NPC211992
0.7563 Intermediate Similarity NPC27581
0.7549 Intermediate Similarity NPC98772
0.7547 Intermediate Similarity NPC291789
0.7547 Intermediate Similarity NPC225464
0.7547 Intermediate Similarity NPC88420
0.7547 Intermediate Similarity NPC77492
0.7544 Intermediate Similarity NPC26524
0.7541 Intermediate Similarity NPC321561
0.7524 Intermediate Similarity NPC313650
0.7524 Intermediate Similarity NPC107522
0.7524 Intermediate Similarity NPC26244
0.7524 Intermediate Similarity NPC8392
0.7523 Intermediate Similarity NPC471511
0.7523 Intermediate Similarity NPC241891
0.7523 Intermediate Similarity NPC120719
0.7523 Intermediate Similarity NPC323810

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC68055 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
0.9135 High Similarity NPD9377 Approved
0.9135 High Similarity NPD9379 Approved
0.91 High Similarity NPD9610 Approved
0.91 High Similarity NPD9608 Approved
0.8962 High Similarity NPD9614 Approved
0.8962 High Similarity NPD9618 Approved
0.8716 High Similarity NPD9615 Approved
0.8716 High Similarity NPD9616 Approved
0.8716 High Similarity NPD9613 Approved
0.8667 High Similarity NPD9380 Clinical (unspecified phase)
0.8636 High Similarity NPD316 Approved
0.8558 High Similarity NPD1445 Approved
0.8558 High Similarity NPD1444 Approved
0.8482 Intermediate Similarity NPD9381 Approved
0.8482 Intermediate Similarity NPD9384 Approved
0.8318 Intermediate Similarity NPD1792 Phase 2
0.8273 Intermediate Similarity NPD1793 Approved
0.8273 Intermediate Similarity NPD1791 Approved
0.819 Intermediate Similarity NPD9622 Approved
0.8125 Intermediate Similarity NPD9568 Approved
0.812 Intermediate Similarity NPD9634 Clinical (unspecified phase)
0.812 Intermediate Similarity NPD5310 Approved
0.812 Intermediate Similarity NPD5311 Approved
0.8058 Intermediate Similarity NPD9612 Approved
0.8058 Intermediate Similarity NPD9611 Approved
0.8058 Intermediate Similarity NPD9609 Approved
0.8053 Intermediate Similarity NPD317 Approved
0.8053 Intermediate Similarity NPD16 Approved
0.8053 Intermediate Similarity NPD856 Approved
0.8053 Intermediate Similarity NPD318 Approved
0.8051 Intermediate Similarity NPD3053 Approved
0.8051 Intermediate Similarity NPD3055 Approved
0.8039 Intermediate Similarity NPD844 Approved
0.7983 Intermediate Similarity NPD9621 Approved
0.7983 Intermediate Similarity NPD2194 Approved
0.7983 Intermediate Similarity NPD2195 Approved
0.7983 Intermediate Similarity NPD9620 Approved
0.7983 Intermediate Similarity NPD9619 Approved
0.7961 Intermediate Similarity NPD288 Approved
0.7917 Intermediate Similarity NPD9569 Approved
0.7857 Intermediate Similarity NPD2228 Approved
0.7857 Intermediate Similarity NPD2234 Approved
0.7857 Intermediate Similarity NPD2229 Approved
0.7833 Intermediate Similarity NPD859 Approved
0.7833 Intermediate Similarity NPD599 Approved
0.7833 Intermediate Similarity NPD602 Approved
0.7833 Intermediate Similarity NPD858 Approved
0.7826 Intermediate Similarity NPD2226 Clinical (unspecified phase)
0.7797 Intermediate Similarity NPD2231 Phase 2
0.7797 Intermediate Similarity NPD2235 Phase 2
0.7767 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.7759 Intermediate Similarity NPD4093 Discontinued
0.7755 Intermediate Similarity NPD111 Approved
0.7736 Intermediate Similarity NPD289 Clinical (unspecified phase)
0.7724 Intermediate Similarity NPD601 Approved
0.7724 Intermediate Similarity NPD2028 Clinical (unspecified phase)
0.7724 Intermediate Similarity NPD597 Approved
0.7724 Intermediate Similarity NPD598 Approved
0.7719 Intermediate Similarity NPD256 Approved
0.7719 Intermediate Similarity NPD255 Approved
0.7714 Intermediate Similarity NPD9273 Approved
0.7705 Intermediate Similarity NPD600 Approved
0.7705 Intermediate Similarity NPD596 Approved
0.7686 Intermediate Similarity NPD558 Phase 2
0.7685 Intermediate Similarity NPD314 Approved
0.7685 Intermediate Similarity NPD310 Approved
0.7685 Intermediate Similarity NPD315 Approved
0.7685 Intermediate Similarity NPD309 Approved
0.7685 Intermediate Similarity NPD10 Approved
0.7685 Intermediate Similarity NPD311 Approved
0.7661 Intermediate Similarity NPD1136 Approved
0.7661 Intermediate Similarity NPD1132 Approved
0.7661 Intermediate Similarity NPD1130 Approved
0.7661 Intermediate Similarity NPD259 Phase 1
0.7647 Intermediate Similarity NPD2561 Approved
0.7647 Intermediate Similarity NPD2562 Approved
0.7642 Intermediate Similarity NPD9536 Phase 1
0.7642 Intermediate Similarity NPD9537 Phase 1
0.7627 Intermediate Similarity NPD2688 Clinical (unspecified phase)
0.76 Intermediate Similarity NPD3061 Approved
0.76 Intermediate Similarity NPD3059 Approved
0.76 Intermediate Similarity NPD3062 Approved
0.7596 Intermediate Similarity NPD2934 Approved
0.7596 Intermediate Similarity NPD2933 Approved
0.7542 Intermediate Similarity NPD1751 Approved
0.7541 Intermediate Similarity NPD257 Approved
0.7541 Intermediate Similarity NPD258 Approved
0.754 Intermediate Similarity NPD555 Phase 2
0.7524 Intermediate Similarity NPD2860 Approved
0.7524 Intermediate Similarity NPD2859 Approved
0.75 Intermediate Similarity NPD845 Approved
0.748 Intermediate Similarity NPD823 Approved
0.748 Intermediate Similarity NPD5314 Approved
0.748 Intermediate Similarity NPD817 Approved
0.748 Intermediate Similarity NPD2568 Approved
0.7479 Intermediate Similarity NPD1980 Approved
0.7479 Intermediate Similarity NPD1983 Approved
0.7479 Intermediate Similarity NPD1981 Approved
0.7478 Intermediate Similarity NPD593 Approved
0.7478 Intermediate Similarity NPD595 Approved
0.7477 Intermediate Similarity NPD3020 Approved
0.7459 Intermediate Similarity NPD1129 Approved
0.7459 Intermediate Similarity NPD1131 Approved
0.7459 Intermediate Similarity NPD1134 Approved
0.7459 Intermediate Similarity NPD1135 Approved
0.7459 Intermediate Similarity NPD1133 Approved
0.7417 Intermediate Similarity NPD5350 Clinical (unspecified phase)
0.7417 Intermediate Similarity NPD5351 Clinical (unspecified phase)
0.7407 Intermediate Similarity NPD1242 Phase 1
0.7398 Intermediate Similarity NPD7451 Discontinued
0.7381 Intermediate Similarity NPD839 Approved
0.7381 Intermediate Similarity NPD840 Approved
0.7373 Intermediate Similarity NPD5303 Approved
0.7373 Intermediate Similarity NPD5304 Approved
0.7308 Intermediate Similarity NPD9570 Approved
0.7308 Intermediate Similarity NPD1632 Clinical (unspecified phase)
0.7295 Intermediate Similarity NPD1755 Approved
0.7252 Intermediate Similarity NPD2029 Clinical (unspecified phase)
0.7244 Intermediate Similarity NPD6407 Approved
0.7244 Intermediate Similarity NPD6405 Approved
0.7236 Intermediate Similarity NPD196 Phase 1
0.7227 Intermediate Similarity NPD1759 Phase 1
0.7222 Intermediate Similarity NPD3136 Phase 2
0.7213 Intermediate Similarity NPD2230 Approved
0.7213 Intermediate Similarity NPD2233 Approved
0.7213 Intermediate Similarity NPD2232 Approved
0.7213 Intermediate Similarity NPD2337 Clinical (unspecified phase)
0.72 Intermediate Similarity NPD3636 Approved
0.72 Intermediate Similarity NPD3637 Approved
0.72 Intermediate Similarity NPD3635 Approved
0.7197 Intermediate Similarity NPD4257 Approved
0.7197 Intermediate Similarity NPD4256 Phase 2
0.7196 Intermediate Similarity NPD1809 Phase 2
0.7193 Intermediate Similarity NPD3022 Approved
0.7193 Intermediate Similarity NPD3021 Approved
0.7188 Intermediate Similarity NPD825 Approved
0.7188 Intermediate Similarity NPD826 Approved
0.7182 Intermediate Similarity NPD854 Approved
0.7182 Intermediate Similarity NPD855 Approved
0.7182 Intermediate Similarity NPD940 Approved
0.7182 Intermediate Similarity NPD846 Approved
0.7168 Intermediate Similarity NPD2342 Discontinued
0.7158 Intermediate Similarity NPD9087 Approved
0.7143 Intermediate Similarity NPD3595 Approved
0.7143 Intermediate Similarity NPD2605 Approved
0.7143 Intermediate Similarity NPD1758 Phase 1
0.7143 Intermediate Similarity NPD3060 Approved
0.7143 Intermediate Similarity NPD3594 Approved
0.7143 Intermediate Similarity NPD2606 Approved
0.7132 Intermediate Similarity NPD274 Approved
0.7132 Intermediate Similarity NPD275 Approved
0.713 Intermediate Similarity NPD9280 Clinical (unspecified phase)
0.7117 Intermediate Similarity NPD9500 Approved
0.7109 Intermediate Similarity NPD2674 Phase 3
0.7109 Intermediate Similarity NPD829 Discontinued
0.7107 Intermediate Similarity NPD2667 Approved
0.7107 Intermediate Similarity NPD2668 Approved
0.7107 Intermediate Similarity NPD5238 Clinical (unspecified phase)
0.7087 Intermediate Similarity NPD5156 Approved
0.7087 Intermediate Similarity NPD5155 Approved
0.7069 Intermediate Similarity NPD228 Approved
0.7054 Intermediate Similarity NPD179 Clinical (unspecified phase)
0.7043 Intermediate Similarity NPD4750 Phase 3
0.7031 Intermediate Similarity NPD3056 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD4817 Approved
0.7027 Intermediate Similarity NPD4818 Approved
0.7016 Intermediate Similarity NPD4659 Approved
0.7016 Intermediate Similarity NPD1669 Approved
0.7015 Intermediate Similarity NPD3638 Discontinued
0.7008 Intermediate Similarity NPD2614 Approved
0.6985 Remote Similarity NPD3845 Phase 1
0.6985 Remote Similarity NPD2422 Clinical (unspecified phase)
0.6977 Remote Similarity NPD2245 Discovery
0.6977 Remote Similarity NPD554 Clinical (unspecified phase)
0.6967 Remote Similarity NPD2286 Discontinued
0.6967 Remote Similarity NPD2556 Approved
0.6967 Remote Similarity NPD2554 Approved
0.6964 Remote Similarity NPD4656 Approved
0.6964 Remote Similarity NPD4231 Approved
0.6964 Remote Similarity NPD3683 Approved
0.6964 Remote Similarity NPD4229 Approved
0.6964 Remote Similarity NPD4658 Approved
0.6964 Remote Similarity NPD3680 Approved
0.6964 Remote Similarity NPD3682 Approved
0.6964 Remote Similarity NPD3681 Approved
0.6953 Remote Similarity NPD9718 Approved
0.6947 Remote Similarity NPD3054 Approved
0.6947 Remote Similarity NPD3052 Approved
0.6942 Remote Similarity NPD2227 Clinical (unspecified phase)
0.694 Remote Similarity NPD7153 Discontinued
0.6939 Remote Similarity NPD9294 Approved
0.6923 Remote Similarity NPD9508 Approved
0.6916 Remote Similarity NPD1812 Approved
0.6916 Remote Similarity NPD1814 Approved
0.6912 Remote Similarity NPD302 Approved
0.6911 Remote Similarity NPD1671 Clinical (unspecified phase)
0.6905 Remote Similarity NPD4103 Phase 2
0.6905 Remote Similarity NPD4104 Clinical (unspecified phase)
0.6899 Remote Similarity NPD3145 Approved
0.6899 Remote Similarity NPD3144 Approved

Structure

External Identifiers

PubChem CID   59111271;11492
ChEMBL   CHEMBL145584
ZINC  

Physicochemical Properties

Molecular Weight:  137.08
ALogP:  -0.943
MLogP:  2.12
XLogP:  1.315
# Rotatable Bonds:  4
Polar Surface Area:  46.25
# H-Bond Aceptor:  1
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  10

Download Data

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Biological Activities  
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