Natural Product: NPC245768

Natural Product ID:  NPC245768
Common Name:   4-(Diaminomethylideneamino)Butanoic Acid
IUPAC Name:   4-(diaminomethylideneamino)butanoic acid
Synonyms:   4-Guanidino-Butyric Acid
Molecular Formula:   C5H11N3O2
Standard InCHIKey:  TUHVEAJXIMEOSA-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
Canonical SMILES:  NC(=N)NCCCC(=O)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
NPO4017 Melastoma candidum Species Melastomataceae Eukaryota UNPD*
NPO13427 Erinaceus europaeus Species Erinaceidae Eukaryota TCM_Taiwan*
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[3433275]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[7752905]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[7752905]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota PMID[24678285]
NPO21876 Trichosanthes cucumeroides Species Cucurbitaceae Eukaryota TCM_Taiwan*
NPO23548 Leonurus japonicus Species Lamiaceae Eukaryota TCM_Taiwan*
NPO23714 Hemiechinus auritus Species Erinaceidae Eukaryota TCM_Taiwan*
NPO30707 Leonurus heterophyllus Species Lamiaceae Eukaryota TCM_Taiwan*
NPO3248 Hemiechinus dauuricus Species Erinaceidae Eukaryota TCM_Taiwan*
NPO8285 Melicope denhamii Species Rutaceae Eukaryota UNPD*
NPO1026 Pittosporum resiniferum Species Pittosporaceae Eukaryota UNPD*
NPO29690 Leonuri herba NA NA NA TCMSP*
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2785 Individual Protein Tryptase beta-1 Homo sapiens Inhibition = 8.92 % 15745817
NPT368 Cell Line SN12C Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT367 Cell Line MDA-N Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT370 Cell Line NCI-H23 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT369 Cell Line ACHN Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT371 Cell Line UO-31 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT372 Cell Line HOP-92 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT90 Cell Line DU-145 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT116 Cell Line HL-60 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT374 Cell Line SF-539 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT375 Cell Line Malme-3M Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT376 Cell Line A498 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT111 Cell Line K562 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT112 Cell Line MOLT-4 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT379 Cell Line HOP-62 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT380 Cell Line U-251 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT383 Cell Line SNB-19 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT384 Cell Line TK-10 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT385 Cell Line SR Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT323 Cell Line SW-620 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT386 Cell Line KM12 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT455 Cell Line NCI-H522 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT387 Cell Line M14 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT388 Cell Line NCI-H322M Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT390 Cell Line LOX IMVI Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT457 Cell Line BT-549 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT392 Cell Line SNB-75 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT148 Cell Line HCT-15 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT393 Cell Line HCT-116 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT395 Cell Line SF-268 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT394 Cell Line EKVX Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT306 Cell Line PC-3 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT83 Cell Line MCF7 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT396 Cell Line T47D Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT397 Cell Line NCI-H460 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT308 Cell Line CAKI-1 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT398 Cell Line UACC-62 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT399 Cell Line SF-295 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT458 Cell Line IGROV-1 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT401 Cell Line 786-0 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT402 Cell Line Hs-578T Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT405 Cell Line NCI-H226 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT139 Cell Line HT-29 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT406 Cell Line RXF 393 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT407 Cell Line COLO 205 Homo sapiens GI50 100000 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 NPC245768 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
0.9388 High Similarity NPC202525
0.7667 Intermediate Similarity NPC103130
0.7667 Intermediate Similarity NPC226453
0.7541 Intermediate Similarity NPC278881
0.7419 Intermediate Similarity NPC327985
0.7419 Intermediate Similarity NPC325534
0.7333 Intermediate Similarity NPC118429
0.7292 Intermediate Similarity NPC18188
0.7193 Intermediate Similarity NPC10915
0.7077 Intermediate Similarity NPC133183
0.7049 Intermediate Similarity NPC322206
0.6923 Remote Similarity NPC40511
0.6923 Remote Similarity NPC81647
0.6866 Remote Similarity NPC328457
0.6792 Remote Similarity NPC329263
0.6667 Remote Similarity NPC195448
0.6491 Remote Similarity NPC204607
0.6379 Remote Similarity NPC200550
0.6379 Remote Similarity NPC155156
0.6349 Remote Similarity NPC177191
0.6327 Remote Similarity NPC163099
0.6316 Remote Similarity NPC17244
0.625 Remote Similarity NPC122471
0.62 Remote Similarity NPC229838
0.6167 Remote Similarity NPC322091
0.6167 Remote Similarity NPC60672
0.6164 Remote Similarity NPC315780
0.614 Remote Similarity NPC327542
0.6111 Remote Similarity NPC276294
0.6038 Remote Similarity NPC326992
0.6038 Remote Similarity NPC168375
0.6038 Remote Similarity NPC66043
0.6038 Remote Similarity NPC121517
0.6 Remote Similarity NPC197087
0.6 Remote Similarity NPC190184
0.6 Remote Similarity NPC323974
0.6 Remote Similarity NPC198301
0.5968 Remote Similarity NPC38463
0.5968 Remote Similarity NPC325985
0.5962 Remote Similarity NPC270319
0.5932 Remote Similarity NPC137958
0.5932 Remote Similarity NPC273330
0.5926 Remote Similarity NPC304454
0.5893 Remote Similarity NPC118459
0.5893 Remote Similarity NPC327698
0.5882 Remote Similarity NPC193559
0.5873 Remote Similarity NPC278209
0.5862 Remote Similarity NPC93081
0.5862 Remote Similarity NPC140872
0.5862 Remote Similarity NPC153370
0.5849 Remote Similarity NPC240230
0.5846 Remote Similarity NPC143722
0.5818 Remote Similarity NPC167986
0.5818 Remote Similarity NPC291186
0.5789 Remote Similarity NPC297220
0.5783 Remote Similarity NPC304455
0.5781 Remote Similarity NPC245346
0.5781 Remote Similarity NPC302003
0.5781 Remote Similarity NPC11433
0.5763 Remote Similarity NPC316231
0.5763 Remote Similarity NPC112890
0.5763 Remote Similarity NPC328378
0.5763 Remote Similarity NPC324825
0.5758 Remote Similarity NPC273037
0.5714 Remote Similarity NPC325097
0.5714 Remote Similarity NPC132307
0.5714 Remote Similarity NPC126925
0.5692 Remote Similarity NPC268927
0.5692 Remote Similarity NPC64250
0.5692 Remote Similarity NPC276928
0.5692 Remote Similarity NPC321536
0.569 Remote Similarity NPC136159
0.5667 Remote Similarity NPC295832
0.5667 Remote Similarity NPC198398
0.5667 Remote Similarity NPC27359
0.5658 Remote Similarity NPC191774
0.5645 Remote Similarity NPC321118
0.5645 Remote Similarity NPC316889
0.56 Remote Similarity NPC114517

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC245768 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
0.7667 Intermediate Similarity NPD9045 Approved
0.7667 Intermediate Similarity NPD9047 Approved
0.7667 Intermediate Similarity NPD9046 Phase 3
0.7667 Intermediate Similarity NPD9048 Approved
0.7419 Intermediate Similarity NPD8952 Approved
0.7333 Intermediate Similarity NPD9014 Approved
0.7302 Intermediate Similarity NPD9233 Phase 3
0.7302 Intermediate Similarity NPD9231 Phase 3
0.7302 Intermediate Similarity NPD9232 Phase 2
0.7292 Intermediate Similarity NPD8623 Phase 1
0.6667 Remote Similarity NPD366 Approved
0.6667 Remote Similarity NPD9451 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8621 Approved
0.6618 Remote Similarity NPD5382 Phase 2
0.65 Remote Similarity NPD8864 Clinical (unspecified phase)
0.6316 Remote Similarity NPD9230 Discontinued
0.6176 Remote Similarity NPD9452 Clinical (unspecified phase)
0.6078 Remote Similarity NPD9059 Approved
0.6 Remote Similarity NPD8785 Approved
0.6 Remote Similarity NPD9019 Approved
0.5968 Remote Similarity NPD8949 Discontinued
0.5932 Remote Similarity NPD8871 Approved
0.5932 Remote Similarity NPD8872 Phase 3
0.5902 Remote Similarity NPD8545 Approved
0.5897 Remote Similarity NPD4829 Discontinued
0.5893 Remote Similarity NPD9658 Clinical (unspecified phase)
0.5862 Remote Similarity NPD8809 Approved
0.5862 Remote Similarity NPD8808 Approved
0.5862 Remote Similarity NPD8614 Approved
0.5846 Remote Similarity NPD1155 Discontinued
0.5818 Remote Similarity NPD8805 Approved
0.5818 Remote Similarity NPD8804 Approved
0.5811 Remote Similarity NPD9224 Clinical (unspecified phase)
0.5781 Remote Similarity NPD9433 Approved
0.5781 Remote Similarity NPD8865 Approved
0.5763 Remote Similarity NPD9044 Approved
0.5738 Remote Similarity NPD8851 Phase 1
0.5714 Remote Similarity NPD8798 Approved
0.5667 Remote Similarity NPD9226 Approved
0.5667 Remote Similarity NPD9225 Phase 3
0.5658 Remote Similarity NPD4278 Clinical (unspecified phase)
0.5652 Remote Similarity NPD9442 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   500;25200642
ChEMBL   CHEMBL21157
ZINC  

Physicochemical Properties

Molecular Weight:  145.09
ALogP:  -0.9509
MLogP:  1.46
XLogP:  -0.285
# Rotatable Bonds:  7
Polar Surface Area:  99.2
# H-Bond Aceptor:  5
# H-Bond Donor:  4
# Rings:  0
# Heavy Atoms:  10

Download Data

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