SCHEMBL1869040

SCHEMBL1869040

O=C(O)C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1

nearest known ligand 0.66

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 1/20 0.66
ALDH1A1 P00352 5/20 0.63
SMN1; SMN2 Q16637 3/20 0.61
LMNA P02545 2/20 0.61
HTT P42858 1/20 0.59
RECQL P46063 1/20 0.59
GAA P10253 2/20 0.58
ATM Q13315 1/20 0.56
KDM4E B2RXH2 2/20 0.55
TSHR P16473 1/20 0.55
KMT2A Q03164 2/20 0.55
HSP90AA1 P07900 1/20 0.55
TDP1 Q9NUW8 1/20 0.53

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
SCHEMBL1867988 0.87 EPHX2 (0.65) EPHX2ALDH1A1SMN1; SMN2LMNAHTT
SCHEMBL16912996 0.87 EPHX2 (0.63) EPHX2ALDH1A1SMN1; SMN2LMNAHTT
SCHEMBL23362073 0.84 MAPT (0.70) EPHX2ALDH1A1SMN1; SMN2LMNATSHR
SCHEMBL1869601 0.84 PKM (0.70) EPHX2ALDH1A1SMN1; SMN2LMNAHTT
SCHEMBL1866862 0.84 EPHX2 (0.61) EPHX2ALDH1A1SMN1; SMN2LMNAHTT
SCHEMBL854322 0.84 SMN1; SMN2 (0.63) EPHX2ALDH1A1SMN1; SMN2LMNAHTT
SCHEMBL16912986 0.82 SMN1; SMN2 (0.64) EPHX2ALDH1A1SMN1; SMN2LMNAHTT
SCHEMBL2285784 0.82 ALDH1A1 (0.76) EPHX2ALDH1A1SMN1; SMN2LMNAHTT
SCHEMBL7133340 0.81 SMN1; SMN2 (0.60) EPHX2ALDH1A1SMN1; SMN2LMNAHTT
SCHEMBL1519692 0.81 ALDH1A1 (0.69) ALDH1A1SMN1; SMN2LMNAHTTRECQL

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8946197-B2 Transglutaminase TG2 inhibitors, pharmaceutical compositions, and methods of use thereof CHDI FOUNDATION, INC. (US) 2015-02-03 US disclosed
US-8946197-B2 Transglutaminase TG2 inhibitors, pharmaceutical compositions, and methods of use thereof CHDI FOUNDATION, INC. (US) 2015-02-03 US disclosed
US-8946197-B2 Transglutaminase TG2 inhibitors, pharmaceutical compositions, and methods of use thereof CHDI FOUNDATION, INC. (US) 2015-02-03 US disclosed
US-20130116216-A1 TRANSGLUTAMINASE TG2 INHIBITORS, PHARMACEUTICAL COMPOSITIONS, AND METHODS OF USE THEREOF EVOTEC (UK) LTD. (GB) 2013-05-09 US disclosed
US-20130116216-A1 TRANSGLUTAMINASE TG2 INHIBITORS, PHARMACEUTICAL COMPOSITIONS, AND METHODS OF USE THEREOF EVOTEC (UK) LTD. (GB) 2013-05-09 US disclosed
US-20130116216-A1 TRANSGLUTAMINASE TG2 INHIBITORS, PHARMACEUTICAL COMPOSITIONS, AND METHODS OF USE THEREOF EVOTEC (UK) LTD. (GB) 2013-05-09 US disclosed
WO-2011060321-A1 TRANSGLUTAMINASE TG2 INHIBITORS, PHARMACEUTICAL COMPOSITIONS, AND METHODS OF USE THEREOF CHDI, INC. (US) 2011-05-19 WO disclosed
WO-2011060321-A1 TRANSGLUTAMINASE TG2 INHIBITORS, PHARMACEUTICAL COMPOSITIONS, AND METHODS OF USE THEREOF CHDI, INC. (US) 2011-05-19 WO disclosed
US-20080132503-A1 Inhibitors of Histone Deacetylase METHYLGENE INC. (CA) 2008-06-05 US disclosed
US-20080132503-A1 Inhibitors of Histone Deacetylase METHYLGENE INC. (CA) 2008-06-05 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-20130116216-A1 TRANSGLUTAMINASE TG2 INHIBITORS, PHARMACEUTICAL COMPOSITIONS, AND METHODS OF USE THEREOF HTT, TGM2, GRN EPHX2 2046/4885ALDH1A1 3161/4885SMN1; SMN2 216/4885
US-20080132503-A1 Inhibitors of Histone Deacetylase HDAC1, HDAC5, HDAC3 EPHX2 3029/4885ALDH1A1 796/4885SMN1; SMN2 3671/4885

“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.