SCHEMBL16628471

SCHEMBL16628471

S=C([S-])NCC(c1ccccc1)c1ccccc1.S=C([S-])NCC(c1ccccc1)c1ccccc1.[Ca+2]

nearest known ligand 0.52

Known targets — ChEMBL curated mechanism

GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHMGCRMMP1MMP13MMP7MMP8PTGS1PTGS2ileSpolrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
GRIN1 known ✓ Q05586 2/20 0.41
GRIN2A known ✓ Q12879 2/20 0.41
CA12 O43570 4/20 0.52
CA1 P00915 4/20 0.52
CA2 P00918 4/20 0.52
CA9 Q16790 4/20 0.52
KDM1A O60341 6/20 0.51
MAOB P27338 3/20 0.50
LMNA P02545 1/20 0.41
SLC1A2 P43004 1/20 0.41
SLC1A1 P43005 1/20 0.41
KDM4E B2RXH2 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
TACR1 P25103 2/20 0.41

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
SCHEMBL16628374 0.96 CA12 (0.52) CA12CA1CA2CA9KDM1A
SCHEMBL16628612 0.96 CA12 (0.55) CA12CA1CA2CA9KDM1A
Potassium Ion SCHEMBL16628440 0.96 CA12 (0.52) CA12CA1CA2CA9KDM1A
SCHEMBL5529686 0.78 KDM1A (0.53) KDM1AMAOBLMNAGRIN1GRIN2A
SCHEMBL2726717 0.72 LMNA (0.53) KDM1AMAOBLMNAGRIN1GRIN2A
SCHEMBL4983929 0.72 KDM1A (0.47) KDM1AMAOBLMNAGRIN1GRIN2A
SCHEMBL11221231 0.72 KDM1A (0.51) KDM1AMAOBLMNAGRIN1GRIN2A
Bromide SCHEMBL5449604 0.71 KDM1A (0.46) KDM1AMAOBLMNAGRIN1GRIN2A
SCHEMBL22444383 0.71 CA12 (0.96) CA12CA1CA2CA9MAOB
SCHEMBL2091812 0.69 MTNR1A (0.67) LMNATACR1

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2860170-B1 PROCESS FOR PREPARING 4-HYDROXYBUTYL ACRYLATE OSAKA ORGANIC CHEMICAL IND LTD (JP) 2019-08-28 EP disclosed
US-9670129-B2 Process for preparing 4-hydroxybutyl acrylate OSAKA ORGANIC CHEMICAL INDUSTRY LTD. (JP) 2017-06-06 US disclosed
US-20150126766-A1 PROCESS FOR PREPARING 4-HYDROXYBUTYL ACRYLATE OSAKA ORGANIC CHEMICAL INDUSTRY LTD. (JP) 2015-05-07 US disclosed
EP-2860170-A1 PROCESS FOR PREPARING 4-HYDROXYBUTYL ACRYLATE Osaka Organic Chemical Ind., Ltd. (JP) 2015-04-15 EP 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.

PatentTitleText reads most aboutPredicted target · text-rank
US-20150126766-A1 PROCESS FOR PREPARING 4-HYDROXYBUTYL ACRYLATE LTB4R2, LTA4H, LTB4R GRIN1 3184/4885GRIN2A 2887/4885CA12 4614/4885

“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.