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 9)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP1A2 | P05177 | 2/20 | 0.96 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.96 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.36 |
| ▸ | TSHR | P16473 | 1/20 | 0.36 |
| ▸ | DNM1 | Q05193 | 3/20 | 0.36 |
| ▸ | HRH4 | Q9H3N8 | 2/20 | 0.32 |
| ▸ | HRH2 | P25021 | 1/20 | 0.32 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.32 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.31 |
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 SCHEMBL1475933 | 1.00 | CYP1A2 (0.96) | CYP1A2CYP2D6ALDH1A1TSHRDNM1 | |
| Hydrochloric Acid SCHEMBL4449367 | 0.98 | CYP1A2 (0.92) | CYP1A2CYP2D6ALDH1A1TSHRDNM1 | |
| SCHEMBL4798477 | 0.98 | CYP1A2 (1.00) | CYP1A2CYP2D6ALDH1A1TSHRDNM1 | |
| SCHEMBL1372 | 0.98 | CYP1A2 (1.00) | CYP1A2CYP2D6ALDH1A1TSHRDNM1 | |
| SCHEMBL2645833 | 0.96 | CYP1A2 (0.96) | CYP1A2CYP2D6ALDH1A1TSHRDNM1 | |
| Hydrochloric Acid SCHEMBL2761 | 0.96 | CYP1A2 (0.96) | CYP1A2CYP2D6ALDH1A1TSHRDNM1 | |
| Hydrochloric Acid SCHEMBL1595766 | 0.96 | CYP1A2 (0.96) | CYP1A2CYP2D6ALDH1A1TSHRDNM1 | |
| Ammonia Solution, Strong SCHEMBL21805838 | 0.96 | CYP1A2 (0.96) | CYP1A2CYP2D6ALDH1A1TSHRDNM1 | |
| Bromide SCHEMBL22418547 | 0.96 | CYP1A2 (0.96) | CYP1A2CYP2D6ALDH1A1TSHRDNM1 | |
| SCHEMBL2597843 | 0.96 | CYP1A2 (0.96) | CYP1A2CYP2D6ALDH1A1TSHRDNM1 |
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 6 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-102471280-B | Pyrazole derivatives, preparation thereof, and therapeutic use thereof | SANOFI AVENTIS | 2014-08-06 | — | — | CN | disclosed |
| EP-2448924-B1 | Pyrazole derivatives, their preparation and therapeutical use | SANOFI SA (FR) | 2013-09-04 | — | — | EP | disclosed |
| US-8367715-B2 | Pyrazole derivatives, preparation thereof, and therapeutic use thereof | SANOFI (FR) | 2013-02-05 | — | — | US | disclosed |
| US-20120270918-A1 | Pyrazole Derivatives, Preparation Thereof, and Therapeutic Use Thereof | SANOFI (FR) | 2012-10-25 | — | — | US | disclosed |
| EP-2448924-A2 | PYRAZOLE DERIVATIVES, PREPARATION THEREOF, AND THERAPEUTIC USE THEREOF | SANOFI (FR) | 2012-05-09 | — | — | EP | disclosed |
| WO-2011001122-A2 | PYRAZOLE DERIVATIVES, PREPARATION THEREOF, AND THERAPEUTIC USE THEREOF | SANOFI-AVENTIS (FR) | 2011-01-06 | — | — | WO | 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 (1 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-20120270918-A1 | Pyrazole Derivatives, Preparation Thereof, and Therapeutic Use Thereof | CYP2F1, CYP4F3, CYP4F2 | CYP1A2 11/4885CYP2D6 19/4885ALDH1A1 410/4885 |
“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.