SCHEMBL12196344

SCHEMBL12196344

O=C(c1cccc([N+](=O)[O-])c1)c1cc(F)ccc1F

nearest known ligand 0.55

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CES2 O00748 1/20 0.55
CES1 P23141 1/20 0.55
TP53 P04637 1/20 0.54
ALDH1A1 P00352 4/20 0.53
TSHR P16473 2/20 0.53
MEN1 O00255 4/20 0.51
KMT2A Q03164 4/20 0.51
NPC1 O15118 3/20 0.51
MAPT P10636 3/20 0.51
RAB9A P51151 2/20 0.51
GAA P10253 1/20 0.51
POLB P06746 2/20 0.50
MAPK1 P28482 1/20 0.49
LMNA P02545 1/20 0.49
NTSR1 P30989 1/20 0.49
IRAK4 Q9NWZ3 1/20 0.47
PRSS1 P07477 1/20 0.47
PRSS2 P07478 1/20 0.47
PRSS3 P35030 1/20 0.47

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
SCHEMBL1245507 0.89 CES2 (0.55) CES2CES1TP53ALDH1A1TSHR
SCHEMBL1198300 0.86 CES2 (0.53) CES2CES1TP53ALDH1A1TSHR
SCHEMBL16396412 0.85 RAB9A (0.63) CES2CES1TP53ALDH1A1TSHR
SCHEMBL7785000 0.82 CES2 (0.62) CES2CES1TP53ALDH1A1TSHR
SCHEMBL1199274 0.81 LMNA (0.47) CES2CES1TP53ALDH1A1TSHR
SCHEMBL11524668 0.81 MAPT (0.59) CES2CES1TP53ALDH1A1TSHR
SCHEMBL27530365 0.80 RAB9A (0.57) CES2CES1TP53ALDH1A1MEN1
SCHEMBL181572 0.79 CES2 (0.78) CES2CES1TP53ALDH1A1TSHR
SCHEMBL8623532 0.78 ALDH1A1 (0.58) CES2CES1TP53ALDH1A1TSHR
SCHEMBL8962468 0.78 CES2 (0.75) CES2CES1TP53ALDH1A1TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2282991-B1 METHOD FOR THE PRODUCTION OF 1,4-BENZOTHIEPIN-1,1-DIOXIDE DERIVATIVES SANOFI AVENTIS DEUTSCHLAND (DE) 2018-01-24 EP disclosed
US-8461312-B2 Method for the production of 1,4-benzothiepin-1,1-dioxide derivatives SANOFI (FR) 2013-06-11 US disclosed
US-8461312-B2 Method for the production of 1,4-benzothiepin-1,1-dioxide derivatives SANOFI (FR) 2013-06-11 US disclosed
US-20110245486-A1 METHOD FOR THE PRODUCTION OF 1,4-BENZOTHIEPIN-1,1-DIOXIDE DERIVATIVES SANOFI-AVENTIS DEUTSCHLAND GMBH (DE) 2011-10-06 US disclosed
US-20110245486-A1 METHOD FOR THE PRODUCTION OF 1,4-BENZOTHIEPIN-1,1-DIOXIDE DERIVATIVES SANOFI-AVENTIS DEUTSCHLAND GMBH (DE) 2011-10-06 US disclosed
WO-2009132832-A2 METHOD FOR THE PRODUCTION OF 1,4-BENZOTHIEPIN-1,1-DIOXIDE DERIVATIVES SANOFI-AVENTIS DEUTSCHLAND GMBH (DE) 2009-11-05 WO 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-20110245486-A1 METHOD FOR THE PRODUCTION OF 1,4-BENZOTHIEPIN-1,1-DIOXIDE DERIVATIVES BBOX1, SULT1E1, PTGS1 CES2 1116/4885CES1 205/4885TP53 4565/4885

“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.