SCHEMBL2530958

SCHEMBL2530958

COC(=O)c1ccc(N=Cc2ccccc2[N+](=O)[O-])cc1

nearest known ligand 0.72

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA1 P00915 4/20 0.63
CA2 P00918 4/20 0.63
MAPT P10636 6/20 0.57
ALDH1A1 P00352 3/20 0.57
L3MBTL1 Q9Y468 2/20 0.57
MEN1 O00255 2/20 0.57
KMT2A Q03164 2/20 0.57
KDM4E B2RXH2 1/20 0.57
LMNA P02545 1/20 0.57
THRB P10828 1/20 0.57
PTBP1 P26599 1/20 0.57
NPSR1 Q6W5P4 1/20 0.52
RAB9A P51151 3/20 0.50
NPC1 O15118 2/20 0.50
SMN1; SMN2 Q16637 2/20 0.50
ERN1 O75460 1/20 0.49
PTGS2 P35354 2/20 0.49
PTGS1 P23219 1/20 0.49
VCAM1 P19320 1/20 0.49
CASP3 P42574 1/20 0.48

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
SCHEMBL2530957 1.00 CA1 (0.63) CA1CA2MAPTALDH1A1L3MBTL1
SCHEMBL2137265 0.86 MAPT (0.60) CA1CA2MAPTALDH1A1L3MBTL1
SCHEMBL2137261 0.86 MAPT (0.60) CA1CA2MAPTALDH1A1L3MBTL1
SCHEMBL27905255 0.84 CA2 (0.60) CA1CA2MAPTALDH1A1L3MBTL1
SCHEMBL9354000 0.81 MAPT (0.62) MAPTALDH1A1L3MBTL1MEN1KMT2A
SCHEMBL3928399 0.81 MAPT (0.62) MAPTALDH1A1L3MBTL1MEN1KMT2A
SCHEMBL2139662 0.79 ALDH1A1 (0.67) MAPTALDH1A1L3MBTL1MEN1KMT2A
SCHEMBL2139660 0.79 ALDH1A1 (0.67) MAPTALDH1A1L3MBTL1MEN1KMT2A
SCHEMBL7345211 0.79 CYP19A1 (0.59) MAPTALDH1A1MEN1KMT2AKDM4E
SCHEMBL7345203 0.79 CYP19A1 (0.59) MAPTALDH1A1MEN1KMT2AKDM4E

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 1889/4885MAPT 3094/4885
US-20130023518-A1 NOVEL 3,3-DIMETHYL TETRAHYDROQUINOLINE DERIVATIVES QDPR, PRMT3, PRMT1 CA1 4320/4885CA2 1889/4885MAPT 3094/4885

“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.