SCHEMBL4004094

SCHEMBL4004094

CCCCCCCCCCCCC(c1ccccc1)S(=O)(=O)[O-].CCCCCCCCCCCCC(c1ccccc1)S(=O)(=O)[O-].[Ca+2]

nearest known ligand 0.48

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 16)

geneUniProtsupporting neighboursconfidence
MMP13 known ✓ P45452 1/20 0.38
NR1I2 O75469 1/20 0.47
NAAA Q02083 2/20 0.40
CTRC Q99895 1/20 0.40
HTR2A P28223 1/20 0.39
ASAH1 Q13510 2/20 0.38
CES2 O00748 1/20 0.38
CES1 P23141 1/20 0.38
CSNK1E P49674 1/20 0.38
ALDH1A1 P00352 2/20 0.38
ACER2 Q5QJU3 1/20 0.38
OPRM1 P35372 1/20 0.37
OPRD1 P41143 1/20 0.37
OPRK1 P41145 1/20 0.37
OPRL1 P41146 1/20 0.37
POLB P06746 1/20 0.37

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
SCHEMBL9458857 1.00 NR1I2 (0.47) NR1I2NAAACTRCHTR2AASAH1
Potassium Ion SCHEMBL10982840 0.97 NR1I2 (0.47) NR1I2NAAACTRCHTR2AASAH1
SCHEMBL4773215 0.97 NR1I2 (0.50) NR1I2NAAACTRCHTR2AASAH1
SCHEMBL11091808 0.97 NR1I2 (0.50) NR1I2NAAACTRCHTR2AASAH1
SCHEMBL8014431 0.97 NR1I2 (0.47) NR1I2NAAACTRCHTR2AASAH1
SCHEMBL11518709 0.97 NR1I2 (0.50) NR1I2NAAACTRCHTR2AASAH1
SCHEMBL8030244 0.97 NR1I2 (0.47) NR1I2NAAACTRCHTR2AASAH1
SCHEMBL8024763 0.97 NR1I2 (0.47) NR1I2NAAACTRCHTR2AASAH1
SCHEMBL11519233 0.97 NR1I2 (0.50) NR1I2NAAACTRCHTR2AASAH1
SCHEMBL194471 0.97 NR1I2 (0.50) NR1I2NAAACTRCHTR2AASAH1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1609362-B1 Non-systemic control of parasites BAYER IP GMBH (DE) 2015-03-18 EP disclosed
US-8728507-B2 Non-systemic control of parasites BAYER INTELLECTUAL PROPERTY GMBH (DE) 2014-05-20 US disclosed
US-7517535-B2 Non-systemic control of parasites BAYER ANIMAL HEALTH GMBH (DE) 2009-04-14 US disclosed
US-20080108670-A1 NON-SYSTEMIC CONTROL OF PARASITES BAYER HEALTHCARE AG (DE) 2008-05-08 US disclosed
US-20080108671-A1 NON-SYSTEMIC CONTROL OF PARASITES BAYER HEALTHCARE AG (DE) 2008-05-08 US disclosed
EP-0764022-B1 AGONISTS AND ANTAGONISTS OF THE NICOTINIC ACETYLCHOLINE RECEPTORS OF INSECTS TO CONTROL ENDOPARASITES BAYER HEALTHCARE AG (DE) 2006-12-20 EP disclosed
US-20060276517-A1 Non-systemic control of parasites BAYER HEALTHCARE AG (DE) 2006-12-07 US disclosed
EP-1609362-A2 Non-systemic control of parasites Bayer HealthCare AG (DE) 2005-12-28 EP disclosed
EP-0682869-B1 Non-systemic control of parasites BAYER HEALTHCARE AG (DE) 2005-12-21 EP disclosed
US-20050266996-A1 Combinations of crop protection agents with organic or inorganic carrier materials BAYER CROPSCIENCE GMBH (DE) 2005-12-01 US disclosed
US-20020042345-A1 Combination of crop protection agents with hydrogen bond-forming polymers AVENTIS CROPSCIENCE GMBH (DE) 2002-04-11 US disclosed
US-20020019314-A1 Combinations of crop protection agents with cationic polymers AVENTIS CROPSCIENCE GMBH (DE) 2002-02-14 US disclosed
US-20020010099-A1 Combinations of crop protection agents with anionic polymers AVENTIS CROPSCIENCE GMBH (DE) 2002-01-24 US disclosed
US-6329374-B1 CONTROLLING PARASITES SUCH AS LICE AND FLEAS BAYER AKTIENGESELLSCHAFT (DE) 2001-12-11 US disclosed
US-20010044456-A1 Antagonists/agonists of nicotinergic acetylcholine receptors in insects; imidacloprid; such as fleas, lice and flies BAYER INTELLECTUAL PROPERTY GMBH (DE) 2001-11-22 US disclosed
US-20010021716-A1 Non-systemic control of parasites BAYER INTELLECTUAL PROPERTY GMBH (DE) 2001-09-13 US disclosed
US-6232328-B1 CONTACTING FLEAS AND LIC ON A HUMAN OR ANIMALS WITH AN IMIDAZOLINIUM COMPOUND TO KILL FLIES AND INSECTS BAYER AKTIENGESELLSCHAFT (DE) 2001-05-15 US disclosed
EP-0764022-A1 AGONISTS AND ANTAGONISTS OF THE NICOTINIC ACETYLCHOLINE RECEPTORS OF INSECTS TO CONTROL ENDOPARASITES BAYER AG (DE) 1997-03-26 EP disclosed
WO-1995033453-A1 AGONISTS AND ANTAGONISTS OF THE NICOTINIC ACETYLCHOLINE RECEPTORS OF INSECTS TO CONTROL ENDOPARASITES BAYER AKTIENGESELLSCHAFT (DE) 1995-12-14 WO disclosed
EP-0682869-A1 Non-systemic control of parasites BAYER AG (DE) 1995-11-22 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 (7 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-20060276517-A1 Non-systemic control of parasites CHRNG, CHRNA1, CHRM3 MMP13 3383/4885NR1I2 2021/4885NAAA 322/4885
US-20020019314-A1 Combinations of crop protection agents with cationic polymers PEF1, CTSA, PARG MMP13 3694/4885NR1I2 4530/4885NAAA 101/4885
US-20020042345-A1 Combination of crop protection agents with hydrogen bond-forming polymers CAT, GPX4, GPX1 MMP13 1407/4885NR1I2 4631/4885NAAA 138/4885
US-20080108671-A1 NON-SYSTEMIC CONTROL OF PARASITES CHRNG, CHRNA1, CHRM3 MMP13 3383/4885NR1I2 2021/4885NAAA 322/4885
US-20010021716-A1 Non-systemic control of parasites CHRNG, CHRNA1, CHRM3 MMP13 3383/4885NR1I2 2021/4885NAAA 322/4885
US-20080108670-A1 NON-SYSTEMIC CONTROL OF PARASITES CHRNG, CHRNA1, CHRM3 MMP13 3383/4885NR1I2 2021/4885NAAA 322/4885
US-20010044456-A1 Antagonists/agonists of nicotinergic acetylcholine receptors in insects; imidacloprid; such as fleas, lice and flies CHRNG, CHRNE, CHRNA1 MMP13 3831/4885NR1I2 1003/4885NAAA 285/4885

“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.