Known targets — ChEMBL curated mechanism
ABCC9ABL1ACEACHEACVR1ADORA1ADORA2AADORA2BADORA3ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALOX5ATP4AATP4BBCRBTKCACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNB1CHRNDCHRNECHRNGCRBNCUL4ACXCR1CXCR2DDB1DDCDHFRDPP4DRD2DRD3DRD4EGFRERBB2ERBB4ESR1ESR2FDPSFKBP1AFLT1FLT3FLT4GARTGHSRGRIA1GRIA2GRIA3GRIA4GRIK1GRIK2GRIK3GRIK4GRIK5GRIN2AGSK3AGSK3BHDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IDH1IDH2IMPA1ITGA2BITGB3JAK1JAK2JAK3KCNJ11KCNK3KCNK9KDRKITMEN1METMMP1MMP13MMP7MMP8NANOD2NS5bODC1OPG057OPRD1OPRK1OPRM1PPARP1PARP2PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PKLRPPARDPPATPTGS1PTGS2RBX1ROCK1ROCK2RRM1RRM2RRM2BSCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC10A2SLC5A2SLC6A2SLC6A3SLC6A4SLC9A3SYKTACR1THRATHRBTOP1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYK2TYMSVDRampCblablaT-3blaT-4blaT-5blaT-6blaUOE-1dacAdacBdacCfolAfolPftsIgyrAgyrBileSmecAmrcAmrcBmrdAparCparEpbp2pbp4pbpApbpFrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUthyAykgMykgO
The experimentally established mechanism targets of Water. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | MEN1 known ✓ | O00255 | 3/20 | 0.52 |
| ▸ | HTR1F known ✓ | P30939 | 1/20 | 0.43 |
| ▸ | ESR1 known ✓ | P03372 | 1/20 | 0.39 |
| ▸ | ESR2 known ✓ | Q92731 | 1/20 | 0.39 |
| ▸ | SMN1; SMN2 | Q16637 | 10/20 | 0.52 |
| ▸ | MAPT | P10636 | 9/20 | 0.52 |
| ▸ | ALDH1A1 | P00352 | 5/20 | 0.52 |
| ▸ | KDM4E | B2RXH2 | 4/20 | 0.52 |
| ▸ | KMT2A | Q03164 | 3/20 | 0.52 |
| ▸ | HPGD | P15428 | 3/20 | 0.52 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.52 |
| ▸ | CASP1 | P29466 | 1/20 | 0.52 |
| ▸ | RAB9A | P51151 | 11/20 | 0.44 |
| ▸ | NPC1 | O15118 | 9/20 | 0.44 |
| ▸ | ITK | Q08881 | 1/20 | 0.41 |
| ▸ | TP53 | P04637 | 7/20 | 0.40 |
| ▸ | PKM | P14618 | 2/20 | 0.40 |
| ▸ | POLB | P06746 | 2/20 | 0.40 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.40 |
| ▸ | L3MBTL1 | Q9Y468 | 2/20 | 0.39 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| Water SCHEMBL7653786 | 0.83 | HTR1F (0.65) | MAPTRAB9ANPC1HTR1FESR1 | |
| SCHEMBL7657731 | 0.79 | SMN1; SMN2 (0.68) | SMN1; SMN2MAPTALDH1A1KDM4EMEN1 | |
| SCHEMBL8483964 | 0.74 | SMN1; SMN2 (0.55) | SMN1; SMN2MAPTALDH1A1KDM4EMEN1 | |
| Oxalic Acid SCHEMBL8570731 | 0.73 | SMN1; SMN2 (0.52) | SMN1; SMN2MAPTALDH1A1KDM4EMEN1 | |
| SCHEMBL6954371 | 0.69 | SMN1; SMN2 (0.46) | SMN1; SMN2MAPTALDH1A1KDM4EMEN1 | |
| SCHEMBL7657735 | 0.67 | MEN1 (0.66) | SMN1; SMN2MAPTALDH1A1KDM4EMEN1 | |
| SCHEMBL6962853 | 0.67 | HTR1F (0.49) | MAPTMEN1KMT2ARAB9AHTR1F | |
| Oxalic Acid SCHEMBL7657953 | 0.67 | MEN1 (0.62) | SMN1; SMN2MAPTALDH1A1KDM4EMEN1 | |
| SCHEMBL8115426 | 0.66 | MEN1 (0.64) | SMN1; SMN2MAPTALDH1A1KDM4EMEN1 | |
| SCHEMBL8110843 | 0.66 | MEN1 (0.63) | SMN1; SMN2MAPTALDH1A1KDM4EMEN1 |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 8 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6380201-B1 | Methods of treating or ameliorating the symptoms of common cold or allergic rhinitis with serotonin 5-HT1F agonists | ELI LILLY AND COMPANY | 2002-04-30 | — | — | US | disclosed |
| EP-0749962-B1 | 6-substituted-1,2,3,4-tetrahydro-9H-carbazoles and 7-substituted-10H-cyclohepta(7,6-B)indoles | LILLY CO ELI (US) | 2000-11-02 | — | — | EP | disclosed |
| US-5962473-A | Methods of treating or ameliorating the symptoms of common cold or allergic rhinitis with serotonin 5-HT1F | ELI LILLY AND COMPANY (US) | 1999-10-05 | — | — | US | disclosed |
| US-5814653-A | SUMATRIPTAN FOR RELIEF OF MIGRAINE PAIN AND OTHER DISORDERS ASSOCIATED WITH PEPTIDE EXTRAVASATION DIE TO STUMULATION OF THE TRIGEMINAL GANGLIA; 5-HT 1F AGONISTS | ELI LILLY AND COMPANY (US) | 1998-09-29 | — | — | US | disclosed |
| EP-0832650-A2 | Use of serotonin 5-HT1F agonists for the prevention of migraine | ELI LILLY AND COMPANY (US) | 1998-04-01 | — | — | EP | disclosed |
| EP-0824917-A2 | Use of a serotonin 5-HTlf agonist in the manufacture of a medicament for treating or ameliorating the symptoms of common cold or allergic rhinitis | ELI LILLY AND COMPANY (US) | 1998-02-25 | — | — | EP | disclosed |
| US-5708187-A | MIGRANE HEADACHES | ELI LILLY AND COMPANY (US) | 1998-01-13 | — | — | US | disclosed |
| EP-0749962-A1 | 6-substituted-1,2,3,4-tetrahydro-9H-carbazoles and 7-substituted-10H-cyclohepta(7,6-B)indoles | ELI LILLY AND COMPANY (US) | 1996-12-27 | — | — | EP | disclosed |