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 13)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | HTR1A known ✓ | P08908 | 1/20 | 0.57 |
| ▸ | ADRA2C known ✓ | P18825 | 1/20 | 0.57 |
| ▸ | ADRA1A known ✓ | P35348 | 1/20 | 0.57 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.66 |
| ▸ | APAF1 | O14727 | 1/20 | 0.66 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.66 |
| ▸ | POLB | P06746 | 1/20 | 0.66 |
| ▸ | MAPT | P10636 | 1/20 | 0.66 |
| ▸ | HPGD | P15428 | 1/20 | 0.66 |
| ▸ | UBE2N | P61088 | 1/20 | 0.66 |
| ▸ | KCNH2 | Q12809 | 1/20 | 0.57 |
| ▸ | CFD | P00746 | 13/20 | 0.50 |
| ▸ | PDE5A | O76074 | 1/20 | 0.49 |
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 SCHEMBL10955227 | 1.00 | KDM4E (0.66) | KDM4EAPAF1ALDH1A1POLBMAPT | |
| SCHEMBL10992549 | 0.99 | KDM4E (0.67) | KDM4EAPAF1ALDH1A1POLBMAPT | |
| Hydrochloric Acid SCHEMBL11256287 | 0.98 | KDM4E (0.66) | KDM4EAPAF1ALDH1A1POLBMAPT | |
| SCHEMBL16689308 | 0.91 | KDM4E (0.63) | KDM4EAPAF1ALDH1A1POLBMAPT | |
| SCHEMBL16689307 | 0.88 | KDM4E (0.63) | KDM4EAPAF1ALDH1A1POLBMAPT | |
| SCHEMBL16689321 | 0.88 | KDM4E (0.63) | KDM4EAPAF1ALDH1A1POLBMAPT | |
| SCHEMBL16689298 | 0.88 | CFD (0.61) | KDM4EAPAF1ALDH1A1POLBMAPT | |
| SCHEMBL10631851 | 0.83 | HTR1A (0.59) | HTR1AADRA2CADRA1AKCNH2CFD | |
| SCHEMBL11213477 | 0.81 | HTR1A (0.57) | HTR1AADRA2CADRA1AKCNH2CFD | |
| SCHEMBL10957239 | 0.80 | HTR1A (0.70) | HTR1AADRA2CADRA1AKCNH2CFD |
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 |
|---|---|---|---|---|---|---|---|
| EP-0060081-B1 | PIPERAZINOQUINAZOLINE ANTIHYPERTENSIVES, PROCESSES FOR PREPARING THEM, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM, AND IMMUNOGENIC PROTEIN CONJUGATES FORMED FROM THEM | PFIZER INC. (US) | 1985-07-17 | — | — | EP | disclosed |
| EP-0060081-A2 | Piperazinoquinazoline antihypertensives, processes for preparing them, pharmaceutical compositions containing them, and immunogenic protein conjugates formed from them | PFIZER INC. (US) | 1982-09-15 | — | — | EP | disclosed |