SCHEMBL2533097

SCHEMBL2533097

COC(=O)c1ccc(N=Cc2ccc([N+](=O)[O-])cc2)cc1

nearest known ligand 0.71

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA1 P00915 5/20 0.68
CA2 P00918 5/20 0.68
PTGS2 P35354 3/20 0.64
PTGS1 P23219 1/20 0.64
POLB P06746 2/20 0.58
MEN1 O00255 3/20 0.57
KMT2A Q03164 3/20 0.57
CA12 O43570 1/20 0.56
CA9 Q16790 1/20 0.56
MAPT P10636 3/20 0.50
ALDH1A1 P00352 2/20 0.50
KDM4E B2RXH2 1/20 0.50
GAA P10253 1/20 0.47
MAPK1 P28482 1/20 0.47
GRIN2D O15399 1/20 0.47
GRIN3B O60391 1/20 0.47
GRIN1 Q05586 1/20 0.47
GRIN2A Q12879 1/20 0.47
GRIN2B Q13224 1/20 0.47
GRIN2C Q14957 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
SCHEMBL2533095 1.00 CA1 (0.68) CA1CA2PTGS2PTGS1POLB
SCHEMBL13934092 0.87 CA2 (0.88) CA1CA2PTGS2PTGS1MAPT
SCHEMBL12416787 0.86 PTPN1 (0.59) CA1CA2PTGS2PTGS1MEN1
SCHEMBL11840465 0.83 CA2 (0.65) CA1CA2PTGS2MEN1KMT2A
SCHEMBL2532882 0.83 CA1 (0.54) CA1CA2PTGS2PTGS1POLB
SCHEMBL2532881 0.83 CA1 (0.54) CA1CA2PTGS2PTGS1POLB
SCHEMBL14659792 0.83 POLB (0.68) PTGS2PTGS1POLBMEN1KMT2A
SCHEMBL12973292 0.83 POLB (0.68) PTGS2PTGS1POLBMEN1KMT2A
SCHEMBL306161 0.82 POLB (0.81) CA1CA2POLBMEN1KMT2A
SCHEMBL8094327 0.82 CA1 (0.76) CA1CA2PTGS2KMT2ACA12

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2558449-B1 NOVEL 3,3-DIMETHYL TETRAHYDROQUINOLINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2014-03-05 EP disclosed
US-8586747-B2 3,3-dimethyl tetrahydroquinoline derivatives HOFFMANN-LA ROCHE INC. (US) 2013-11-19 US disclosed
EP-2558449-A1 NOVEL 3,3-DIMETHYL TETRAHYDROQUINOLINE DERIVATIVES F. Hoffmann-La Roche AG (CH) 2013-02-20 EP disclosed
US-20130023518-A1 NOVEL 3,3-DIMETHYL TETRAHYDROQUINOLINE DERIVATIVES Hoffmann-La Roche Inc (US) 2013-01-24 US disclosed
US-8344137-B2 3,3-dimethyl tetrahydroquinoline derivatives HOFFMAN-LA ROCHE INC. (US) 2013-01-01 US disclosed
WO-2011128251-A1 NOVEL 3,3-DIMETHYL TETRAHYDROQUINOLINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2011-10-20 WO disclosed
US-20110257151-A1 NOVEL 3,3-DIMETHYL TETRAHYDROQUINOLINE DERIVATIVES HUA MEDICINE (KY) 2011-10-20 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-20110257151-A1 NOVEL 3,3-DIMETHYL TETRAHYDROQUINOLINE DERIVATIVES QDPR, PRMT3, PRMT1 CA1 4320/4885CA2 1889/4885PTGS2 1675/4885
US-20130023518-A1 NOVEL 3,3-DIMETHYL TETRAHYDROQUINOLINE DERIVATIVES QDPR, PRMT3, PRMT1 CA1 4320/4885CA2 1889/4885PTGS2 1675/4885

“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.