Water

Water

SCHEMBL347654

N#Cc1ccc(C(=O)O)nc1.O

nearest known ligand 0.53

Full drug profile on Sugi Atlas →

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)

geneUniProtsupporting neighboursconfidence
MEN1 known ✓ O00255 2/20 0.42
P4HTM Q9NXG6 8/20 0.53
P4HA1 P13674 1/20 0.53
MIF P14174 1/20 0.53
KDM4E B2RXH2 5/20 0.52
ALDH1A1 P00352 3/20 0.52
EGLN1 Q9GZT9 1/20 0.48
L3MBTL1 Q9Y468 5/20 0.44
MAPK1 P28482 1/20 0.44
KMT2A Q03164 3/20 0.42
HIF1A Q16665 2/20 0.42
TDP1 Q9NUW8 2/20 0.42
LMNA P02545 2/20 0.42
GLA P06280 1/20 0.42
HTT P42858 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
CYP1A2 P05177 1/20 0.42
CYP3A4 P08684 1/20 0.42
MAPT P10636 1/20 0.42
PKM P14618 1/20 0.42

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.

Compoundsimilaritytop predictedshared targets
SCHEMBL287315 1.00 P4HTM (0.53) P4HTMP4HA1MIFKDM4EALDH1A1
Hydrochloric Acid SCHEMBL8045282 0.98 P4HTM (0.52) P4HTMP4HA1MIFKDM4EALDH1A1
SCHEMBL1550565 0.88 EGLN1 (0.53) P4HTMP4HA1MIFKDM4EALDH1A1
SCHEMBL1550618 0.85 EGLN1 (0.65) P4HTMP4HA1MIFKDM4EALDH1A1
SCHEMBL24812334 0.82 EGLN1 (0.43) KDM4EALDH1A1EGLN1L3MBTL1KMT2A
SCHEMBL10638643 0.82 EGLN1 (0.47) KDM4EALDH1A1EGLN1L3MBTL1KMT2A
SCHEMBL1061737 0.82 ALDH1A1 (0.45) KDM4EALDH1A1EGLN1L3MBTL1KMT2A
SCHEMBL2468199 0.82 KMT2A (0.49) KDM4EALDH1A1EGLN1L3MBTL1KMT2A
SCHEMBL18547170 0.82 P4HTM (0.55) P4HTMP4HA1MIFKDM4EALDH1A1
SCHEMBL8238126 0.81 PARP15 (0.51) P4HTMP4HA1MIFKDM4EALDH1A1

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 23 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9758513-B2 Dihydrooxazine or oxazepine derivatives having BACE1 inhibitory activity SHIONOGI & CO., LTD. (JP) 2017-09-12 US disclosed
US-20170073337-A1 DIHYDROTHIAZINE AND DIHYDROOXAZINE DERIVATIVES HAVING BACE1 INHIBITORY ACTIVITY SHIONOGI & CO., LTD. (JP) 2017-03-16 US disclosed
EP-3129370-A1 DIHYDROTHIAZINE AND DIHYDROOXAZINE DERIVATIVES HAVING BACE1 INHIBITORY ACTIVITY Shionogi & Co., Ltd. (JP) 2017-02-15 EP disclosed
US-20170008881-A1 DIHYDROOXAZINE OR OXAZEPINE DERIVATIVES HAVING BACE1 INHIBITORY ACTIVITY SHIONOGI & CO (JP) 2017-01-12 US disclosed
US-9540359-B2 Dihydrooxazine or oxazepine derivatives having BACE1 inhibitory activity SHIONOGI & CO., LTD. (JP) 2017-01-10 US disclosed
WO-2015156421-A1 DIHYDROTHIAZINE AND DIHYDROOXAZINE DERIVATIVES HAVING BACE1 INHIBITORY ACTIVITY SHIONOGI & CO., LTD. (JP) 2015-10-15 WO disclosed
US-20150266865-A1 DIHYDROOXAZINE OR OXAZEPINE DERIVATIVES HAVING BACE1 INHIBITORY ACTIVITY SHIONOGI & CO., LTD. (JP) 2015-09-24 US disclosed
EP-2912035-A1 DIHYDROOXAZINE OR OXAZEPINE DERIVATIVES HAVING BACE1 INHIBITORY ACTIVITY Shionogi & Co., Ltd. (JP) 2015-09-02 EP disclosed
US-9018219-B2 Fused aminodihydropyrimidine derivative SHIONOGI & CO., LTD. (JP) 2015-04-28 US disclosed
US-8927721-B2 Naphthyridine derivative SHIONOGI & CO., LTD. (JP) 2015-01-06 US disclosed
US-20140051691-A1 OXAZINE DERIVATIVES AND A PHARMACEUTICAL COMPOSITION FOR INHIBITING BACE1 CONTAINING THEM SHIONOGI & CO., LTD. (JP) 2014-02-20 US disclosed
EP-2634188-A1 FUSED AMINODIHYDROPYRIMIDINE DERIVATIVE Shionogi&Co., Ltd. (JP) 2013-09-04 EP disclosed
EP-2634186-A1 NAPHTHYRIDINE DERIVATIVE Shionogi&Co., Ltd. (JP) 2013-09-04 EP disclosed
US-20130217705-A1 NAPHTHYRIDINE DERIVATIVE SHIONOGI & CO., LTD. (JP) 2013-08-22 US disclosed
US-20130210839-A1 FUSED AMINODIHYDROPYRIMIDINE DERIVATIVE SHIONOGI & CO., LTD. (JP) 2013-08-15 US disclosed
EP-2514747-A1 SUBSTITUTED AMINOTHIAZINE DERIVATIVE Shionogi&Co., Ltd. (JP) 2012-10-24 EP disclosed
EP-2511269-A1 FUSED HETEROCYCLIC COMPOUND HAVING AMINO GROUP Shionogi & Co., Ltd. (JP) 2012-10-17 EP disclosed
US-20120245155-A1 FUSED HETEROCYCLIC COMPOUND HAVING AMINO GROUP SHIONOGI & CO., LTD. (JP) 2012-09-27 US disclosed
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 (8 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.

PatentTitleText reads most aboutPredicted target · text-rank
US-20120015961-A1 ISOTHIOUREA DERIVATIVES OR ISOUREA DERIVATIVES HAVING BACE1 INHIBITORY ACTIVITY BACE1, BACE2, APP MEN1 3671/4885P4HTM 3198/4885P4HA1 2383/4885
US-20170073337-A1 DIHYDROTHIAZINE AND DIHYDROOXAZINE DERIVATIVES HAVING BACE1 INHIBITORY ACTIVITY BACE1, BACE2, APP MEN1 3863/4885P4HTM 995/4885P4HA1 431/4885
US-20130210839-A1 FUSED AMINODIHYDROPYRIMIDINE DERIVATIVE BACE1, BACE2, APP MEN1 3802/4885P4HTM 939/4885P4HA1 1003/4885
US-20130217705-A1 NAPHTHYRIDINE DERIVATIVE BACE1, BACE2, APP MEN1 3311/4885P4HTM 2614/4885P4HA1 1709/4885
US-20120245155-A1 FUSED HETEROCYCLIC COMPOUND HAVING AMINO GROUP APP, IAPP, BACE1 MEN1 561/4885P4HTM 1964/4885P4HA1 2346/4885
US-20150266865-A1 DIHYDROOXAZINE OR OXAZEPINE DERIVATIVES HAVING BACE1 INHIBITORY ACTIVITY BACE1, APP, BACE2 MEN1 3356/4885P4HTM 1821/4885P4HA1 797/4885
US-20170008881-A1 DIHYDROOXAZINE OR OXAZEPINE DERIVATIVES HAVING BACE1 INHIBITORY ACTIVITY BACE1, APP, BACE2 MEN1 3356/4885P4HTM 1821/4885P4HA1 797/4885
US-20140051691-A1 OXAZINE DERIVATIVES AND A PHARMACEUTICAL COMPOSITION FOR INHIBITING BACE1 CONTAINING THEM BACE1, BACE2, APP MEN1 3249/4885P4HTM 2700/4885P4HA1 619/4885

“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.