SCHEMBL3579559

SCHEMBL3579559

COc1ccc(C=C2CCN(C(=O)O)CC2)c([N+](=O)[O-])c1

nearest known ligand 0.47

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 12/20 0.47
MAPT P10636 10/20 0.47
RECQL P46063 2/20 0.47
MAPK1 P28482 4/20 0.43
GAA P10253 2/20 0.43
HSP90AA1 P07900 1/20 0.43
LMNA P02545 1/20 0.43
HPGD P15428 1/20 0.43
SMN1; SMN2 Q16637 3/20 0.42
HTT P42858 1/20 0.42
NPC1 O15118 2/20 0.42
RAB9A P51151 2/20 0.42
KDM4E B2RXH2 1/20 0.42
TDP1 Q9NUW8 1/20 0.41
AKR1C3 P42330 2/20 0.41
AKR1C2 P52895 2/20 0.41
GFER P55789 1/20 0.41
KMT2A Q03164 1/20 0.41

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
SCHEMBL3582128 0.91 MAPT (0.47) ALDH1A1MAPTRECQLMAPK1GAA
SCHEMBL3577423 0.87 MAPT (0.46) ALDH1A1MAPTRECQLMAPK1GAA
SCHEMBL3584740 0.85 ALDH1A1 (0.45) ALDH1A1MAPTRECQLMAPK1GAA
SCHEMBL3582319 0.82 ALDH1A1 (0.46) ALDH1A1MAPTRECQLMAPK1GAA
SCHEMBL3586175 0.81 ALDH1A1 (0.45) ALDH1A1MAPTRECQLMAPK1GAA
SCHEMBL3581134 0.79 ALDH1A1 (0.43) ALDH1A1MAPTMAPK1GAALMNA
SCHEMBL3580185 0.79 ALDH1A1 (0.43) ALDH1A1MAPTMAPK1GAASMN1; SMN2
SCHEMBL5348720 0.77 TPMT (0.38) ALDH1A1MAPTMAPK1GAAHSP90AA1
SCHEMBL22556714 0.76 TSHR (0.47) ALDH1A1MAPTLMNAHPGDSMN1; SMN2
SCHEMBL6822675 0.75 CASP3 (0.41) ALDH1A1MAPTLMNASMN1; SMN2HTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2118076-B1 QUINOXALINE COMPOUNDS AND USE THEREOF MERCK SERONO SA (CH) 2019-09-04 EP disclosed
US-8614215-B2 Quinoxaline inhibitors of phosphoinositide-3-kinases (PI3Ks) MERCK SERONO SA (CH) 2013-12-24 US disclosed
US-20100137308-A1 Quinoxaline Compounds and Use Thereof MERCK SERONO SA (CH) 2010-06-03 US disclosed
EP-2118076-A1 QUINOXALINE COMPOUNDS AND USE THEREOF Merck Serono S.A. (CH) 2009-11-18 EP disclosed
WO-2008101979-A1 QUINOXALINE COMPOUNDS AND USE THEREOF MERCK SERONO S.A. (CH) 2008-08-28 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-20100137308-A1 Quinoxaline Compounds and Use Thereof PFKP, PDXK, PF4 ALDH1A1 577/4885MAPT 3821/4885RECQL 39/4885

“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.