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 | |
|---|---|---|---|---|
| ▸ | HRH1 known ✓ | P35367 | 1/20 | 0.74 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.59 |
| ▸ | PTGS1 known ✓ | P23219 | 2/20 | 0.54 |
| ▸ | CHRM3 known ✓ | P20309 | 1/20 | 0.53 |
| ▸ | PDE3A known ✓ | Q14432 | 1/20 | 0.53 |
| ▸ | CYP2C19 | P33261 | 3/20 | 0.74 |
| ▸ | SLC22A8 | Q8TCC7 | 1/20 | 0.74 |
| ▸ | KDM4E | B2RXH2 | 6/20 | 0.61 |
| ▸ | LMNA | P02545 | 5/20 | 0.61 |
| ▸ | RECQL | P46063 | 3/20 | 0.61 |
| ▸ | POLB | P06746 | 2/20 | 0.61 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.61 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.61 |
| ▸ | FPR1 | P21462 | 1/20 | 0.61 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.61 |
| ▸ | TSHR | P16473 | 1/20 | 0.61 |
| ▸ | SLC15A2 | Q16348 | 2/20 | 0.59 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.59 |
| ▸ | HPGD | P15428 | 1/20 | 0.59 |
| ▸ | TEK | Q02763 | 1/20 | 0.59 |
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 | |
|---|---|---|---|---|
| SCHEMBL9325621 | 0.99 | CYP2C19 (0.75) | CYP2C19HRH1SLC22A8KDM4ELMNA | |
| SCHEMBL9580302 | 0.99 | CYP2C19 (0.75) | CYP2C19HRH1SLC22A8KDM4ELMNA | |
| SCHEMBL4934732 | 0.99 | CYP2C19 (0.75) | CYP2C19HRH1SLC22A8KDM4ELMNA | |
| SCHEMBL9528755 | 0.99 | CYP2C19 (0.75) | CYP2C19HRH1SLC22A8KDM4ELMNA | |
| Hydrochloric Acid SCHEMBL11802688 | 0.98 | CYP2C19 (0.74) | CYP2C19HRH1SLC22A8KDM4ELMNA | |
| SCHEMBL11546552 | 0.89 | CYP3A4 (0.71) | CYP2C19HRH1SLC22A8KDM4ELMNA | |
| SCHEMBL11590266 | 0.89 | CYP2C19 (0.75) | CYP2C19HRH1SLC22A8KDM4ELMNA | |
| SCHEMBL11590270 | 0.89 | CYP2C19 (0.75) | CYP2C19HRH1SLC22A8KDM4ELMNA | |
| SCHEMBL11707564 | 0.88 | CYP2C19 (0.74) | CYP2C19HRH1SLC22A8KDM4ELMNA | |
| Hydrochloric Acid SCHEMBL11708138 | 0.88 | CYP2C19 (0.74) | CYP2C19HRH1SLC22A8KDM4ELMNA |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0061284-B1 | IMPROVED PROCESS FOR THE PREPARATION OF PENICILLANIC ACID ESTERS | PFIZER INC. (US) | 1986-04-23 | — | — | EP | disclosed |
| US-4521533-A | BACTERICIDES | PFIZER INC. (US) | 1985-06-04 | — | — | US | disclosed |
| US-4444686-A | Crystalline penicillin ester intermediate | PFIZER INC. (US) | 1984-04-24 | — | — | US | disclosed |
| US-4381263-A | Process for the preparation of penicillanic acid esters | PFIZER INC. (US) | 1983-04-26 | — | — | US | disclosed |
| EP-0061284-A1 | Improved process for the preparation of penicillanic acid esters | PFIZER INC. (US) | 1982-09-29 | — | — | EP | disclosed |