SCHEMBL14738297

SCHEMBL14738297

CCN(/C=C/C=C(\C#N)C(=O)OCCS(=O)(=O)[O-])CC.[Na+]

nearest known ligand 0.36

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
▸ THRB known ✓ P10828 1/20 0.30
▸ CYP2C9 P11712 1/20 0.36
▸ FNTA P49354 1/20 0.33
▸ FNTB P49356 1/20 0.33
▸ MEN1 O00255 4/20 0.32
▸ MAPT P10636 4/20 0.32
▸ RAB9A P51151 4/20 0.32
▸ KMT2A Q03164 4/20 0.32
▸ NPC1 O15118 3/20 0.32
▸ USP2 O75604 3/20 0.32
▸ GAA P10253 3/20 0.32
▸ SMN1; SMN2 Q16637 3/20 0.32
▸ NPSR1 Q6W5P4 3/20 0.32
▸ LMNA P02545 2/20 0.31
▸ ALDH1A1 P00352 1/20 0.31
▸ KDM4E B2RXH2 2/20 0.30
▸ TP53 P04637 1/20 0.30
▸ HPGD P15428 1/20 0.30
▸ HTT P42858 1/20 0.30
▸ MCOLN3 Q8TDD5 1/20 0.30

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
SCHEMBL14738300 1.00 CYP2C9 (0.36) CYP2C9FNTAFNTBMEN1MAPT
SCHEMBL2372095 0.88 CYP2C9 (0.38) CYP2C9FNTAFNTBMEN1MAPT
SCHEMBL2372089 0.88 CYP2C9 (0.38) CYP2C9FNTAFNTBMEN1MAPT
SCHEMBL14738299 0.86 CYP2C9 (0.37) CYP2C9FNTAFNTBMEN1MAPT
SCHEMBL12527204 0.81 CYP2C9 (0.35) CYP2C9FNTAFNTBMEN1MAPT
SCHEMBL12758227 0.80 CYP2C9 (0.55) CYP2C9FNTAFNTBMEN1MAPT
SCHEMBL12292844 0.80 CYP2C9 (0.55) CYP2C9FNTAFNTBMEN1MAPT
SCHEMBL12292861 0.79 MEN1 (0.41) CYP2C9FNTAFNTBMEN1MAPT
SCHEMBL14261087 0.79 MEN1 (0.41) CYP2C9FNTAFNTBMEN1MAPT
SCHEMBL12294062 0.79 MEN1 (0.41) CYP2C9FNTAFNTBMEN1MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160058682-A1 COMPOSITION CONTAINING A DIBENZOYLMETHANE SCREENING AGENT AND A HYDROPHILIC OR WATER-SOLUBLE MEROCYANIN UV-SCREENING AGENT; PROCESS FOR PHOTOSTABILIZING THE DIBENZOYLMETHANE SCREENING AGENT OREAL (FR) 2016-03-03 — — US disclosed
US-9162976-B2 Composition containing a dibenzoylmethane screening agent and a hydrophilic or water-soluble merocyanin uv-screening agent; process for photostabilizing the dibenzoylmethane screening agent L'OREAL (FR) 2015-10-20 — — US disclosed
US-20130058990-A1 COMPOSITION CONTAINING A DIBENZOYLMETHANE SCREENING AGENT AND A HYDROPHILIC OR WATER-SOLUBLE MEROCYANIN UV-SCREENING AGENT; PROCESS FOR PHOTOSTABILIZING THE DIBENZOYLMETHANE SCREENING AGENT L'OREAL (FR) 2013-03-07 — — 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 (2 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-20160058682-A1 COMPOSITION CONTAINING A DIBENZOYLMETHANE SCREENING AGENT AND A HYDROPHILIC OR WATER-SOLUBLE MEROCYANIN UV-SCREENING AGENT; PROCESS FOR PHOTOSTABILIZING THE DIBENZOYLMETHANE SCREENING AGENT CRYZ, MSH6, TYR THRB 3854/4885CYP2C9 1373/4885FNTA 1292/4885
US-20130058990-A1 COMPOSITION CONTAINING A DIBENZOYLMETHANE SCREENING AGENT AND A HYDROPHILIC OR WATER-SOLUBLE MEROCYANIN UV-SCREENING AGENT; PROCESS FOR PHOTOSTABILIZING THE DIBENZOYLMETHANE SCREENING AGENT CRYZ, MSH6, TYR THRB 3867/4885CYP2C9 1432/4885FNTA 1375/4885

“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.

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