SCHEMBL16628602

SCHEMBL16628602

Cc1ccccc1N(C(=S)[S-])c1ccccc1C.Cc1ccccc1N(C(=S)[S-])c1ccccc1C.[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 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 2/20 0.39
CA1 P00915 2/20 0.39
CA2 P00918 2/20 0.39
CA9 Q16790 2/20 0.39
TSHR P16473 1/20 0.36
ACHE P22303 1/20 0.36
SIGMAR1 Q99720 1/20 0.36
LMNA P02545 2/20 0.35
CYP3A4 P08684 2/20 0.34
TRPM8 Q7Z2W7 1/20 0.34
HSD17B1 P14061 3/20 0.33
HSD17B2 P37059 3/20 0.33
NPSR1 Q6W5P4 2/20 0.33
ALDH1A1 P00352 2/20 0.32
POLB P06746 1/20 0.32
GAA P10253 1/20 0.32
MAPT P10636 1/20 0.32
HPGD P15428 2/20 0.31
KDM4E B2RXH2 1/20 0.31
GPR55 Q9Y2T6 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.

Compoundsimilaritytop predictedshared targets
SCHEMBL9355683 0.96 CA12 (0.44) CA12CA1CA2CA9TSHR
Zinc Ion SCHEMBL941335 0.96 CA12 (0.39) CA12CA1CA2CA9TSHR
SCHEMBL4386453 0.96 CA12 (0.39) CA12CA1CA2CA9TSHR
SCHEMBL16628430 0.96 CA12 (0.39) CA12CA1CA2CA9TSHR
Potassium Ion SCHEMBL9356020 0.96 CA12 (0.39) CA12CA1CA2CA9TSHR
Lithium Ion SCHEMBL9355801 0.96 CA12 (0.39) CA12CA1CA2CA9TSHR
SCHEMBL16628410 0.84 MAPT (0.40) CA12CA1CA2CA9TSHR
Potassium Ion SCHEMBL16628482 0.80 MAPT (0.40) CA12CA1CA2CA9TSHR
SCHEMBL16628403 0.80 MAPT (0.40) CA12CA1CA2CA9TSHR
SCHEMBL4391190 0.80 MAPT (0.40) CA12CA1CA2CA9TSHR

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 CA12 4614/4885CA1 4540/4885CA2 4547/4885

“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.