SCHEMBL5225026

SCHEMBL5225026

CCCCC1(CC)CN(c2ccccc2)c2cc(OCC(=O)N[C@@H](C(=O)NCC(=O)[O-])c3ccccc3)ccc2S(=O)(=O)C1.[Na+]

nearest known ligand 0.45

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 7)

geneUniProtsupporting neighboursconfidence
NR1H4 Q96RI1 1/20 0.45
CTSD P07339 4/20 0.38
SLC10A2 Q12908 5/20 0.36
KMT2A Q03164 2/20 0.32
ATM Q13315 1/20 0.32
MEN1 O00255 1/20 0.32
ALDH1A1 P00352 1/20 0.32

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
SCHEMBL5225029 0.94 NR1H4 (0.46) NR1H4CTSDSLC10A2KMT2AATM
SCHEMBL5226762 0.85 SLC10A2 (0.38) NR1H4SLC10A2
SCHEMBL6315240 0.85 SLC10A2 (0.48) NR1H4SLC10A2KMT2AMEN1ALDH1A1
SCHEMBL919390 0.84 NR1H4 (0.59) NR1H4CTSDSLC10A2
SCHEMBL5224917 0.84 NR1H4 (0.59) NR1H4CTSDSLC10A2
SCHEMBL14559686 0.84 NR1H4 (0.48) NR1H4CTSDSLC10A2
SCHEMBL6309108 0.83 SLC10A2 (0.43) NR1H4SLC10A2
SCHEMBL3839672 0.83 NR1H4 (0.57) NR1H4CTSDSLC10A2
SCHEMBL918764 0.82 NR1H4 (0.57) NR1H4CTSDSLC10A2
SCHEMBL5226757 0.82 SLC10A2 (0.42) NR1H4SLC10A2

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
EP-1345918-B1 1,5 BENZOTHIAZEPINES AND THEIR USE AS ANTIHYPERLIPIDEMICS ASTRAZENECA AB (SE) 2007-04-18 EP disclosed
US-7192945-B2 Benzothiazepine derivatives ASTRAZENECA AB (SE) 2007-03-20 US disclosed
US-20040067933-A1 Chemical compounds ELOBIX AB (SE) 2004-04-08 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 (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-20040067933-A1 Chemical compounds SLC10A2, SLC10A1, ABCB11 NR1H4 7/4885CTSD 2456/4885SLC10A2 1/4885

“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.