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 15)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | FDPS known ✓ | P14324 | 3/20 | 0.38 |
| ▸ | MMP8 known ✓ | P22894 | 1/20 | 0.36 |
| ▸ | GGPS1 | O95749 | 2/20 | 0.36 |
| ▸ | BTN3A1 | O00481 | 1/20 | 0.36 |
| ▸ | CA12 | O43570 | 1/20 | 0.36 |
| ▸ | CA2 | P00918 | 1/20 | 0.36 |
| ▸ | LMNA | P02545 | 1/20 | 0.36 |
| ▸ | MMP2 | P08253 | 1/20 | 0.36 |
| ▸ | MMP9 | P14780 | 1/20 | 0.36 |
| ▸ | MMP14 | P50281 | 1/20 | 0.36 |
| ▸ | CA9 | Q16790 | 1/20 | 0.36 |
| ▸ | CA14 | Q9ULX7 | 1/20 | 0.36 |
| ▸ | CYP19A1 | P11511 | 1/20 | 0.33 |
| ▸ | CYP17A1 | P05093 | 2/20 | 0.30 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.30 |
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 SCHEMBL2111842 | 0.82 | FDPS (0.36) | FDPSGGPS1BTN3A1CA12CA2 | |
| Water SCHEMBL2111846 | 0.80 | FDPS (0.42) | FDPSGGPS1BTN3A1CA12CA2 | |
| SCHEMBL240572 | 0.80 | FDPS (0.37) | FDPSCYP19A1 | |
| SCHEMBL240573 | 0.78 | FDPS (0.43) | FDPSGGPS1BTN3A1CA12CA2 | |
| SCHEMBL9123433 | 0.70 | FDPS (0.39) | FDPSGGPS1BTN3A1CA12CA2 | |
| SCHEMBL7245729 | 0.69 | FDPS (0.44) | FDPSGGPS1BTN3A1CA12CA2 | |
| SCHEMBL28888016 | 0.68 | FDPS (0.43) | FDPSGGPS1BTN3A1CA12CA2 | |
| SCHEMBL2949292 | 0.68 | FDPS (0.47) | FDPSGGPS1BTN3A1CA12CA2 | |
| Water SCHEMBL27959592 | 0.67 | FDPS (0.42) | FDPSGGPS1BTN3A1CA12CA2 | |
| Phosphoric Acid SCHEMBL28121884 | 0.65 | FDPS (0.43) | FDPSGGPS1BTN3A1CA12CA2 |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-8772267-B2 | Treatment of spinal mechanical pain | NEW YORK UNIVERSITY (US) | 2014-07-08 | — | — | US | disclosed |
| US-20110098252-A1 | Treatment of Spinal Mechanical Pain | NEW YORK UNIVERSITY (US) | 2011-04-28 | — | — | US | disclosed |
| US-7875597-B2 | Intravenously administering a bisphosphonate | NEW YORK UNIVERSITY | 2011-01-25 | — | — | US | disclosed |
| US-20040087551-A1 | Treatment of spinal mechanical pain | NEW YORK UNIVERSITY | 2004-05-06 | — | — | US | disclosed |