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 8)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | HTR2A known ✓ | P28223 | 14/20 | 0.71 |
| ▸ | HTR2C known ✓ | P28335 | 14/20 | 0.71 |
| ▸ | SIGMAR1 known ✓ | Q99720 | 1/20 | 0.39 |
| ▸ | HTR6 known ✓ | P50406 | 1/20 | 0.38 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.50 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.50 |
| ▸ | ATM | Q13315 | 1/20 | 0.50 |
| ▸ | LTA4H | P09960 | 2/20 | 0.40 |
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 | |
|---|---|---|---|---|
| Hydrochloric Acid SCHEMBL7097609 | 0.93 | HTR2A (0.62) | HTR2AHTR2CALDH1A1CYP2D6ATM | |
| Hydrochloric Acid SCHEMBL7096035 | 0.85 | HTR2A (0.52) | HTR2AHTR2CSIGMAR1 | |
| SCHEMBL7093701 | 0.84 | HTR2A (0.53) | HTR2AHTR2CALDH1A1HTR6 | |
| SCHEMBL7099072 | 0.80 | HTR2A (0.69) | HTR2AHTR2CCYP2D6SIGMAR1HTR6 | |
| Hydrochloric Acid SCHEMBL7093198 | 0.79 | HRH3 (0.50) | HTR2AHTR2CALDH1A1CYP2D6 | |
| Hydrochloric Acid SCHEMBL7096651 | 0.79 | HTR2A (0.46) | HTR2AHTR2CCYP2D6SIGMAR1 | |
| Hydrochloric Acid SCHEMBL7096922 | 0.78 | HTR2A (0.46) | HTR2AHTR2CALDH1A1CYP2D6SIGMAR1 | |
| Hydrochloric Acid SCHEMBL7097088 | 0.77 | HTR2A (0.58) | HTR2AHTR2C | |
| Hydrochloric Acid SCHEMBL7591093 | 0.76 | HTR2A (0.59) | HTR2AHTR2C | |
| SCHEMBL8376201 | 0.75 | ALDH1A1 (0.68) | HTR2AHTR2CALDH1A1CYP2D6ATM |
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 |
|---|---|---|---|---|---|---|---|
| EP-1194415-B1 | NOVEL PIPERAZINYLALKYLTHIOPYRIMIDINE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME, AND A PROCESS FOR THEIR PREPARATION | EGYT GYOGYSZERVEGYESZETI GYAR (HU) | 2003-08-20 | — | — | EP | disclosed |
| US-6469168-B1 | FOR THE TREATMENT OF CENTRAL NERVOUS SYSTEM DISORDERS, ESPECIALLY ANXIETY | EGIS Gyógyszergyár Rt. (HU) | 2002-10-22 | — | — | US | disclosed |
| EP-1194415-A2 | NOVEL PIPERAZINYLALKYLTHIOPYRIMIDINE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME, AND A PROCESS FOR THEIR PREPARATION | Egis Gyogyszergyar Rt. (HU) | 2002-04-10 | — | — | EP | disclosed |
| WO-2001000617-A2 | NOVEL PIPERAZINYLALKYLTHIOPYRIMIDINE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME, AND A PROCESS FOR THE PREPARATION OF THE SAME | EGIS Gyógyszergyár Rt. (HU) | 2001-01-04 | — | — | WO | disclosed |