SCHEMBL3226509

SCHEMBL3226509

O=C(O)[C@@H]1OB(c2cccc([N+](=O)[O-])c2)O[C@H]1C(=O)O

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TP53 P04637 1/20 0.47
TSHR P16473 4/20 0.46
LMNA P02545 1/20 0.46
CES2 O00748 1/20 0.45
CES1 P23141 1/20 0.45
ALDH1A1 P00352 6/20 0.44
ALOX15 P16050 1/20 0.44
NFE2L2 Q16236 1/20 0.43
MAPT P10636 4/20 0.42
HTT P42858 3/20 0.42
MEN1 O00255 2/20 0.42
KMT2A Q03164 2/20 0.42
DDX3X O00571 1/20 0.42
POLB P06746 1/20 0.42
CTDSP1 Q9GZU7 1/20 0.42
HSP90AA1 P07900 2/20 0.42
NPSR1 Q6W5P4 2/20 0.42
S1PR2 O95136 1/20 0.42
OPRK1 P41145 1/20 0.42
MITF O75030 1/20 0.42

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
SCHEMBL30238975 1.00 TP53 (0.47) TP53TSHRLMNACES2CES1
SCHEMBL3228242 1.00 TP53 (0.47) TP53TSHRLMNACES2CES1
SCHEMBL14243606 1.00 TP53 (0.47) TP53TSHRLMNACES2CES1
SCHEMBL20312428 0.80 TSHR (0.50) TP53TSHRLMNACES2CES1
SCHEMBL6676884 0.77 TSHR (0.59) TP53TSHRLMNACES2CES1
SCHEMBL12525632 0.75 SUCNR1 (0.35) TSHRCES2CES1ALDH1A1ALOX15
SCHEMBL20312400 0.74 TSHR (0.55) TP53TSHRLMNACES2CES1
SCHEMBL6691480 0.73 TSHR (0.53) TP53TSHRLMNACES2CES1
SCHEMBL10843264 0.73 TP53 (0.50) TP53TSHRLMNACES2CES1
SCHEMBL103381 0.72 TSHR (0.52) TP53TSHRLMNACES2CES1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9573873-B2 Catalytic method for dibenzocycloheptane synthesis and allocolchicinoid synthesis UNIVERSITY OF WINDSOR (CA) 2017-02-21 US claimed
EP-2952501-A2 Anti-cancer dibenzocycloheptane derivatives and a catalytic method for dibenzocycloheptane synthesis and allocolchicinoid synthesis University of Windsor (CA) 2015-12-09 EP claimed
US-20150344411-A1 Catalytic Method for Dibenzocycloheptane Synthesis and Allocolchicinoid Synthesis UNIVERSITY OF WINDSOR (CA) 2015-12-03 US claimed
US-9573873-B2 Catalytic method for dibenzocycloheptane synthesis and allocolchicinoid synthesis UNIVERSITY OF WINDSOR (CA) 2017-02-21 US disclosed
EP-2952501-A2 Anti-cancer dibenzocycloheptane derivatives and a catalytic method for dibenzocycloheptane synthesis and allocolchicinoid synthesis University of Windsor (CA) 2015-12-09 EP disclosed
US-20150344411-A1 Catalytic Method for Dibenzocycloheptane Synthesis and Allocolchicinoid Synthesis UNIVERSITY OF WINDSOR (CA) 2015-12-03 US disclosed
US-20100120730-A1 6-BENZYL-2,3,4,7-TETRAHYDRO-INDOLO [2,3-C] QUINOLINE COMPOUNDS USEFUL AS PDE5 INHIBITORS NYCOMED GMBH (DE) 2010-05-13 US disclosed
WO-2010015585-A1 6-BENZYL-2,3,4,7-TETRAHYDRO-INDOLO[2,3-C]QUINOLINE COMPOUNDS NYCOMED GMBH (DE) 2010-02-11 WO disclosed
WO-2010015587-A1 5-BENZYL-1,2,3,6-TETRAHYDRO-4,6-DIAZA-CYCLOPENTA[C]FLUORENE COMPOUNDS AND 5-BENZYL-1,2,3,6-TETRAHYDRO-4,6-DIAZA-CYCLOHEPTA[C]FLUORENE COMPOUNDS NYCOMED GMBH (DE) 2010-02-11 WO disclosed
WO-2010015586-A2 2,3,4,7-TETRAHYDRO-INDOLO[2,3-C]QUINOLINE COMPOUNDS NYCOMED GMBH (DE) 2010-02-11 WO disclosed
WO-2010015589-A1 BENZYL-SUBSTITUTED TETRACYCLIC HETEROCYCLIC COMPOUNDS AS PDE5 INHIBITORS NYCOMED GMBH (DE) 2010-02-11 WO disclosed
WO-2010015588-A1 BENZYL-SUBSTITUTED TETRACYCLIC HETEROCYCLIC COMPOUNDS NYCOMED GMBH (DE) 2010-02-11 WO disclosed
EP-2109610-A1 6-BENZYL-2,3,4,7-TETRAHYDRO-INDOLO [2, 3-C] QUINOLINE COMPOUNDS USEFUL AS PDE5 INHIBITORS Nycomed GmbH (DE) 2009-10-21 EP disclosed
WO-2008095835-A1 6-BENZYL-2,3,4,7-TETRAHYDRO-INDOLO [2, 3-C] QUINOLINE COMPOUNDS USEFUL AS PDE5 INHIBITORS NYCOMED GMBH (DE) 2008-08-14 WO disclosed
EP-1953159-A1 6-Benzyl-2,3,4,7-tetrahydro-indolo[2,3-c]quinoline compounds useful as PDE5 inhibitors Nycomed GmbH (DE) 2008-08-06 EP 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-20100120730-A1 6-BENZYL-2,3,4,7-TETRAHYDRO-INDOLO [2,3-C] QUINOLINE COMPOUNDS USEFUL AS PDE5 INHIBITORS PDE5A, PDE3A, PDE2A TP53 4814/4885TSHR 3186/4885LMNA 2585/4885
US-20150344411-A1 Catalytic Method for Dibenzocycloheptane Synthesis and Allocolchicinoid Synthesis RNASE1, PNLIP, AMY2A TP53 1005/4885TSHR 4561/4885LMNA 784/4885

“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.