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 | |
|---|---|---|---|---|
| ▸ | KDM4C | Q9H3R0 | 5/20 | 0.55 |
| ▸ | KDM4E | B2RXH2 | 4/20 | 0.55 |
| ▸ | KDM5B | Q9UGL1 | 4/20 | 0.55 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.55 |
| ▸ | KDM5A | P29375 | 3/20 | 0.55 |
| ▸ | KDM6B | O15054 | 1/20 | 0.55 |
| ▸ | TET3 | O43151 | 1/20 | 0.55 |
| ▸ | KDM4A | O75164 | 1/20 | 0.55 |
| ▸ | BBOX1 | O75936 | 1/20 | 0.55 |
| ▸ | MAPT | P10636 | 1/20 | 0.55 |
| ▸ | KDM5C | P41229 | 1/20 | 0.55 |
| ▸ | ASPH | Q12797 | 1/20 | 0.55 |
| ▸ | KDM4D | Q6B0I6 | 1/20 | 0.55 |
| ▸ | TET2 | Q6N021 | 1/20 | 0.55 |
| ▸ | ALKBH5 | Q6P6C2 | 1/20 | 0.55 |
| ▸ | KDM7A | Q6ZMT4 | 1/20 | 0.55 |
| ▸ | KDM8 | Q8N371 | 1/20 | 0.55 |
| ▸ | TET1 | Q8NFU7 | 1/20 | 0.55 |
| ▸ | EGLN2 | Q96KS0 | 1/20 | 0.55 |
| ▸ | FTO | Q9C0B1 | 1/20 | 0.55 |
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 | |
|---|---|---|---|---|
| SCHEMBL5936390 | 1.00 | KDM4C (0.55) | KDM4CKDM4EKDM5BALDH1A1KDM5A | |
| SCHEMBL1853358 | 0.83 | ALDH1A1 (0.46) | KDM4CKDM4EKDM5BALDH1A1KDM5A | |
| SCHEMBL7718659 | 0.83 | MYC (0.47) | KDM4CKDM4EEGLN2PYGLPYGM | |
| SCHEMBL17495430 | 0.83 | GRM4 (0.48) | KDM4CKDM4EKDM5BALDH1A1KDM5A | |
| SCHEMBL8922577 | 0.82 | KDM4E (0.57) | KDM4CKDM4EKDM5BALDH1A1KDM5A | |
| SCHEMBL22031705 | 0.81 | KDM4E (0.55) | KDM4CKDM4EKDM5BALDH1A1KDM5A | |
| SCHEMBL31044613 | 0.81 | KDM4E (0.55) | KDM4CKDM4EKDM5BALDH1A1KDM5A | |
| SCHEMBL2173326 | 0.79 | ACACB (0.50) | KDM4CKDM4EKDM5BALDH1A1KDM5A | |
| SCHEMBL17546406 | 0.79 | LRRK2 (0.48) | EGLN2PYGLPYGMGRM4LRRK2 | |
| SCHEMBL9324648 | 0.79 | RAB9A (0.42) | KDM4CKDM4EALDH1A1MAPTPYGL |
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-2415756-A1 | ISOTHIOUREA DERIVATIVES OR ISOUREA DERIVATIVES HAVING BACE1 INHIBITORY ACTIVITY | Shionogi&Co., Ltd. (JP) | 2012-02-08 | — | — | EP | disclosed |
| US-20120015961-A1 | ISOTHIOUREA DERIVATIVES OR ISOUREA DERIVATIVES HAVING BACE1 INHIBITORY ACTIVITY | SHIONOGI & CO., LTD. (JP) | 2012-01-19 | — | — | 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 (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-20120015961-A1 | ISOTHIOUREA DERIVATIVES OR ISOUREA DERIVATIVES HAVING BACE1 INHIBITORY ACTIVITY | BACE1, BACE2, APP | KDM4C 3013/4885KDM4E 2418/4885KDM5B 3720/4885 |
“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.