SCHEMBL3559448

SCHEMBL3559448

O=C1c2ccccc2C(=O)N1CC=C1CCNCC1O

nearest known ligand 0.38

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CASP3 P42574 1/20 0.38
KEAP1 Q14145 1/20 0.36
CA12 O43570 1/20 0.36
CA9 Q16790 1/20 0.36
HTR2C P28335 4/20 0.35
HTR2B P41595 4/20 0.35
HTR2A P28223 3/20 0.35
MAPK1 P28482 1/20 0.35
ALDH1A1 P00352 2/20 0.34
KDM4E B2RXH2 1/20 0.34
CYP3A4 P08684 1/20 0.34
CYP2C9 P11712 1/20 0.34
CYP2C19 P33261 1/20 0.34

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
SCHEMBL3559442 1.00 CASP3 (0.38) CASP3KEAP1CA12CA9HTR2C
SCHEMBL3559446 1.00 CASP3 (0.38) CASP3KEAP1CA12CA9HTR2C
SCHEMBL13315691 0.84 CASP3 (0.38) CASP3KEAP1CA12CA9HTR2C
SCHEMBL17270371 0.84 CASP3 (0.38) CASP3KEAP1CA12CA9HTR2C
SCHEMBL27659465 0.84 CASP3 (0.38) CASP3KEAP1CA12CA9HTR2C
Trifluoroacetic Acid SCHEMBL3135672 0.79 KEAP1 (0.36) CASP3KEAP1CA12CA9ALDH1A1
Trifluoroacetic Acid SCHEMBL3135667 0.79 KEAP1 (0.36) CASP3KEAP1CA12CA9ALDH1A1
SCHEMBL13355698 0.79 HTR2C (0.36) KEAP1HTR2CHTR2BHTR2A
SCHEMBL13315610 0.76 CASP3 (0.45) CASP3CA12CA9ALDH1A1KDM4E
SCHEMBL3556756 0.74 MAPK1 (0.40) CA12CA9MAPK1ALDH1A1

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-1861401-B1 7-AMINO ALKYLIDENYL-HETEROCYCLIC QUINOLONES AND NAPHTHYRIDONES JANSSEN PHARMACEUTICA NV (BE) 2015-11-18 EP disclosed
US-7732612-B2 7-amino alkylidenyl-heterocyclic quinolones and naphthyridones JANSSEN PHARMACEUTICA, N.V. (BE) 2010-06-08 US disclosed
US-20090156577-A1 7-AMINO ALKYLIDENYL-HETEROCYCLIC QUINOLONES AND NAPHTHYRIDONES JANSSEN PHARMACEUTICA NV (BE) 2009-06-18 US disclosed
EP-1675852-B1 7-AMINO ALKYLIDENYL-HETEROCYCLIC QUINOLONES AND NAPHTHYRIDONES JANSSEN PHARMACEUTICA NV (BE) 2009-02-18 EP disclosed
US-7179805-B2 7-amino alkylidenyl-heterocyclic quinolones and naphthyridones JANSSEN PHARMACEUTICA N.V. (BE) 2007-02-20 US disclosed
US-20060052359-A1 7-Amino alkylidenyl-heterocyclic quinolones and naphthyridones JANSSEN PHARMACEUTICA, N.V. (BE) 2006-03-09 US disclosed
US-20050101588-A1 7-Amino alkylidenyl-heterocyclic quinolones and naphthyridones GRANT EUGENE B III (US) 2005-05-12 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 (3 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-20060052359-A1 7-Amino alkylidenyl-heterocyclic quinolones and naphthyridones NQO2, NQO1, REN CASP3 1121/4885KEAP1 1298/4885CA12 3691/4885
US-20050101588-A1 7-Amino alkylidenyl-heterocyclic quinolones and naphthyridones NQO2, NQO1, REN CASP3 1121/4885KEAP1 1298/4885CA12 3691/4885
US-20090156577-A1 7-AMINO ALKYLIDENYL-HETEROCYCLIC QUINOLONES AND NAPHTHYRIDONES NQO2, QRFPR, NQO1 CASP3 971/4885KEAP1 1237/4885CA12 3602/4885

“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.