SCHEMBL16628535

SCHEMBL16628535

S=C([S-])N(c1cccc2ccccc12)c1cccc2ccccc12.[Na+]

nearest known ligand 0.47

Known targets — ChEMBL curated mechanism

ABCC8ACEADORA1ADORA2AADORA2BADORA3ALDH5A1ALOX5ALOX5APATP4AATP4BBRAFCA1CA12CA2CA4CYSLTR1DHFRDPEP1EDNRAEDNRBESR2F10FDPSFGF1GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGARTGNRHRGSC1HMGCRIMPDH1IMPDH2KCNJ11LY96NOD2NR3C1NS3NS4ANS5bP2RY1P2RY12P2RY2P2RY4P2RY6PBP2XPDE3APDE3BPDE4APDE4BPDE4CPDE4DPDK1PDK2PDK3PDK4PPARGPPATPTGIRPTGS1PTGS2RAF1RYR1RYR3SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASERPINC1SLC12A1SLC12A3SYKTHRATHRBTLR3TLR4TLR9TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYMSVKORC1XDHblablaIMP-1blaOXA-33blaOXA-58blaT-3blaT-4blaT-5blaT-6dacAdacBdacCfolAfolPfolP1ftsIfusAgaggyrAgyrBmecAmrcAmrcBmrdApbp1apbp1bpbp2pbp2apbp2bpbp3pbp4pbpApbpBpbpCpbpFpolponBrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpoArpoBrpoCrpoZrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO

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 known ✓ O43570 2/20 0.37
CA1 known ✓ P00915 2/20 0.37
CA2 known ✓ P00918 2/20 0.37
SIGMAR1 Q99720 6/20 0.47
L3MBTL1 Q9Y468 1/20 0.41
ALDH1A1 P00352 6/20 0.39
KMT2A Q03164 1/20 0.39
CYP1A2 P05177 2/20 0.39
CA9 Q16790 2/20 0.37
KDM4E B2RXH2 1/20 0.36
LMNA P02545 1/20 0.36
MAPT P10636 1/20 0.36
CYP2A6 P11509 3/20 0.36
TSHR P16473 2/20 0.36
HSD17B10 Q99714 2/20 0.36
TDP1 Q9NUW8 1/20 0.36
CYP3A4 P08684 1/20 0.34
HPGD P15428 1/20 0.34
KEAP1 Q14145 1/20 0.34
NR4A1 P22736 1/20 0.34

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
Potassium Ion SCHEMBL16628603 0.96 SIGMAR1 (0.47) SIGMAR1L3MBTL1ALDH1A1KMT2ACYP1A2
SCHEMBL16628473 0.96 SIGMAR1 (0.47) SIGMAR1L3MBTL1ALDH1A1KMT2ACYP1A2
SCHEMBL10786755 0.96 SIGMAR1 (0.47) SIGMAR1L3MBTL1ALDH1A1KMT2ACYP1A2
Zinc Ion SCHEMBL11581561 0.96 SIGMAR1 (0.47) SIGMAR1L3MBTL1ALDH1A1KMT2ACYP1A2
SCHEMBL16628405 0.96 SIGMAR1 (0.47) SIGMAR1L3MBTL1ALDH1A1KMT2ACYP1A2
SCHEMBL16628382 0.90 HPRT1 (0.47) SIGMAR1L3MBTL1ALDH1A1KMT2ACYP1A2
SCHEMBL3767488 0.90 SIGMAR1 (0.56) SIGMAR1L3MBTL1ALDH1A1KMT2ACYP1A2
Potassium Ion SCHEMBL16628672 0.86 HPRT1 (0.47) SIGMAR1L3MBTL1ALDH1A1KMT2ACYP1A2
SCHEMBL16628391 0.86 HPRT1 (0.47) SIGMAR1L3MBTL1ALDH1A1KMT2ACYP1A2
SCHEMBL16628399 0.86 HPRT1 (0.47) SIGMAR1L3MBTL1ALDH1A1KMT2ACYP1A2

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.