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 2)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | KCNH2 | Q12809 | 8/20 | 0.99 |
| ▸ | CCR5 | P51681 | 12/20 | 0.88 |
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 SCHEMBL4012863 | 1.00 | KCNH2 (0.99) | KCNH2CCR5 | |
| SCHEMBL1080663 | 0.99 | KCNH2 (1.00) | KCNH2CCR5 | |
| SCHEMBL30227220 | 0.99 | KCNH2 (1.00) | KCNH2CCR5 | |
| SCHEMBL1198749 | 0.99 | KCNH2 (1.00) | KCNH2CCR5 | |
| Cadaverine Tartrate SCHEMBL5671998 | 0.95 | KCNH2 (0.92) | KCNH2CCR5 | |
| SCHEMBL30227462 | 0.94 | KCNH2 (0.91) | KCNH2CCR5 | |
| SCHEMBL1079565 | 0.94 | KCNH2 (0.91) | KCNH2CCR5 | |
| SCHEMBL1053063 | 0.94 | KCNH2 (0.91) | KCNH2CCR5 | |
| SCHEMBL1198672 | 0.94 | CCR5 (1.00) | KCNH2CCR5 | |
| SCHEMBL1198671 | 0.94 | CCR5 (1.00) | KCNH2CCR5 |
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 7 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-7579471-B2 | Tropane derivatives useful in therapy | PFIZER, INC. (US) | 2009-08-25 | — | — | US | disclosed |
| US-20070185157-A1 | Tropane derivatives useful in therapy | AGOURON PHARMACEUTICALS, INC. | 2007-08-09 | — | — | US | disclosed |
| US-7217721-B2 | Tropane derivatives useful in therapy | PFIZER, INC. (US) | 2007-05-15 | — | — | US | disclosed |
| EP-1492789-B1 | TROPANE DERIVATIVES AS CCR5 MODULATORS | PFIZER LTD (GB) | 2006-06-07 | — | — | EP | disclosed |
| US-20050107424-A1 | Tropane derivatives useful in therapy | AGOURON PHARMACEUTICALS, INC. | 2005-05-19 | — | — | US | disclosed |
| US-6855724-B2 | Tropane derivatives useful in therapy | AGOURON PHARMACEUTICALS, INC. (US) | 2005-02-15 | — | — | US | disclosed |
| US-20040014742-A1 | Antiinflammatory agents; viricides | PFIZER INC. | 2004-01-22 | — | — | US | disclosed |
Patent text — is the patent's own abstract consistent with the prediction?
For each of this compound's patents that has machine-readable text (3 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.
| Patent | Title | Text reads most about | Predicted target · text-rank |
|---|---|---|---|
| US-20040014742-A1 | Antiinflammatory agents; viricides | CCR5, CXCR1, CCR1 | KCNH2 2928/4885CCR5 1/4885 |
| US-20050107424-A1 | Tropane derivatives useful in therapy | CCR5, CXCR4, CX3CR1 | KCNH2 3530/4885CCR5 1/4885 |
| US-20070185157-A1 | Tropane derivatives useful in therapy | CCR5, CXCR4, CX3CR1 | KCNH2 3530/4885CCR5 1/4885 |
“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.