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 | 1/20 | 0.52 |
| ▸ | KDM4E | B2RXH2 | 6/20 | 0.65 |
| ▸ | LMNA | P02545 | 5/20 | 0.65 |
| ▸ | CCR1 | P32246 | 2/20 | 0.65 |
| ▸ | CCR5 | P51681 | 2/20 | 0.65 |
| ▸ | CCR8 | P51685 | 2/20 | 0.65 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.65 |
| ▸ | POLB | P06746 | 1/20 | 0.65 |
| ▸ | METAP1 | P53582 | 1/20 | 0.65 |
| ▸ | BLM | P54132 | 1/20 | 0.65 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.65 |
| ▸ | DOHH | Q9BU89 | 1/20 | 0.65 |
| ▸ | P4HTM | Q9NXG6 | 1/20 | 0.65 |
| ▸ | CYP2A6 | P11509 | 1/20 | 0.61 |
| ▸ | RAB9A | P51151 | 8/20 | 0.54 |
| ▸ | NPC1 | O15118 | 6/20 | 0.54 |
| ▸ | TP53 | P04637 | 5/20 | 0.54 |
| ▸ | SMN1; SMN2 | Q16637 | 5/20 | 0.54 |
| ▸ | L3MBTL1 | Q9Y468 | 3/20 | 0.54 |
| ▸ | PKM | P14618 | 3/20 | 0.54 |
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 | |
|---|---|---|---|---|
| SCHEMBL29360780 | 0.97 | KDM4E (0.68) | KDM4ELMNACCR1CCR5CCR8 | |
| SCHEMBL28062312 | 0.97 | KDM4E (0.68) | KDM4ELMNACCR1CCR5CCR8 | |
| Benzene SCHEMBL29224585 | 0.97 | KDM4E (0.68) | KDM4ELMNACCR1CCR5CCR8 | |
| SCHEMBL35754 | 0.97 | KDM4E (0.68) | KDM4ELMNACCR1CCR5CCR8 | |
| SCHEMBL608973 | 0.95 | KDM4E (0.65) | KDM4ELMNACCR1CCR5CCR8 | |
| SCHEMBL10628597 | 0.95 | KDM4E (0.65) | KDM4ELMNACCR1CCR5CCR8 | |
| SCHEMBL6831244 | 0.95 | KDM4E (0.65) | KDM4ELMNACCR1CCR5CCR8 | |
| Hydrochloric Acid SCHEMBL9355925 | 0.95 | KDM4E (0.65) | KDM4ELMNACCR1CCR5CCR8 | |
| Bromide SCHEMBL15901958 | 0.95 | KDM4E (0.65) | KDM4ELMNACCR1CCR5CCR8 | |
| SCHEMBL2459060 | 0.95 | KDM4E (0.65) | KDM4ELMNACCR1CCR5CCR8 |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5145601-A | Ferroelectric liquid crystals with nicotinic acid cores | THE UNIVERSITY OF COLORADO FOUNDATION INC. (US) | 1992-09-08 | — | — | US | disclosed |
| US-4723018-A | USED IN FERROELECTRIC LIQUID CRYSTAL DISPLAYS | SEIKO EPSON CORPORATION (JP) | 1988-02-02 | — | — | US | disclosed |