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 | |
|---|---|---|---|---|
| ▸ | ACHE known ✓ | P22303 | 1/20 | 0.37 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.32 |
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.32 |
| ▸ | HTR6 known ✓ | P50406 | 1/20 | 0.32 |
| ▸ | ORAI1 | Q96D31 | 3/20 | 0.45 |
| ▸ | ORAI2 | Q96SN7 | 3/20 | 0.45 |
| ▸ | ORAI3 | Q9BRQ5 | 3/20 | 0.45 |
| ▸ | TRPV6 | Q9H1D0 | 3/20 | 0.45 |
| ▸ | CA4 | P22748 | 2/20 | 0.45 |
| ▸ | PCSK9 | Q8NBP7 | 2/20 | 0.45 |
| ▸ | CA6 | P23280 | 1/20 | 0.45 |
| ▸ | CA5A | P35218 | 1/20 | 0.45 |
| ▸ | CA7 | P43166 | 1/20 | 0.45 |
| ▸ | ENPP2 | Q13822 | 1/20 | 0.45 |
| ▸ | CA14 | Q9ULX7 | 1/20 | 0.45 |
| ▸ | CA5B | Q9Y2D0 | 1/20 | 0.45 |
| ▸ | TSHR | P16473 | 4/20 | 0.37 |
| ▸ | ALOX12 | P18054 | 2/20 | 0.37 |
| ▸ | LMNA | P02545 | 1/20 | 0.37 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.33 |
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 | |
|---|---|---|---|---|
| SCHEMBL734255 | 0.97 | — | — | |
| Hydrochloric Acid SCHEMBL4947799 | 0.93 | ORAI1 (0.45) | ORAI1ORAI2ORAI3TRPV6CA4 | |
| SCHEMBL12281931 | 0.78 | CA2 (0.35) | ORAI1ORAI2ORAI3TRPV6ENPP2 | |
| SCHEMBL12373460 | 0.77 | — | — | |
| SCHEMBL1265111 | 0.76 | TRPV6 (0.47) | ORAI1ORAI2ORAI3TRPV6CA4 | |
| Water SCHEMBL27462323 | 0.75 | ORAI1 (0.41) | ORAI1ORAI2ORAI3TRPV6CA4 | |
| Water SCHEMBL27497650 | 0.75 | TRPV6 (0.41) | ORAI1ORAI2ORAI3TRPV6CA4 | |
| Water SCHEMBL27718280 | 0.75 | ORAI1 (0.46) | ORAI1ORAI2ORAI3TRPV6CA4 | |
| SCHEMBL7703415 | 0.73 | ORAI1 (0.45) | ORAI1ORAI2ORAI3TRPV6CA4 | |
| Ammonia Solution, Strong SCHEMBL9783453 | 0.73 | TRPV6 (0.45) | ORAI1ORAI2ORAI3TRPV6CA4 |
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 |
|---|---|---|---|---|---|---|---|
| CN-101426772-B | Benzotriazine inhibitors of kinases | TARGEGEN INC | 2014-01-08 | — | — | CN | disclosed |
| CN-103153945-A | 1-oximino-3-phenyl-propanes | HOFFMANN LA ROCHE | 2013-06-12 | — | — | CN | disclosed |
| CN-102112450-A | 5-alkynyl-pyrimidines | BOEHRINGER INGELHEIM INT | 2011-06-29 | — | — | CN | disclosed |
| CN-101426772-A | Benzotriazine inhibitors of kinases | TARGEGEN INC (US) | 2009-05-06 | — | — | CN | disclosed |
| CN-101365699-A | Pyrido (3, 2-D) pyrimidines and pharmaceutical compositions useful in medicine | 4 AZA IP NV (BE) | 2009-02-11 | — | — | CN | disclosed |
| CN-101171231-A | Diacylglycerol acyltransferase inhibitors | HOFFMANN LA ROCHE (CH) | 2008-04-30 | — | — | CN | disclosed |
| CN-101072775-A | Novel mch receptor antagonists | LILLY CO ELI (US) | 2007-11-14 | — | — | CN | disclosed |
| CN-101056865-A | Aminoquinazolines compounds | HOFFMANN LA ROCHE (CH) | 2007-10-17 | — | — | CN | disclosed |