SCHEMBL619602

SCHEMBL619602

CN(C)CCOc1ccc(CN)cc1C(F)(F)F

nearest known ligand 0.53

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
KEAP1 Q14145 1/20 0.53
NFE2L2 Q16236 1/20 0.53
THRA P10827 1/20 0.46
THRB P10828 1/20 0.46
KDM4E B2RXH2 4/20 0.44
S1PR1 P21453 3/20 0.44
CTSS P25774 2/20 0.43
CTSK P43235 2/20 0.43
GAA P10253 1/20 0.43
MAPK1 P28482 1/20 0.43
CSNK2A1 P68400 2/20 0.42
UTS2R Q9UKP6 2/20 0.42
ALDH1A1 P00352 1/20 0.41
HRH3 Q9Y5N1 1/20 0.40
HTR7 P34969 1/20 0.39
DRD2 P14416 1/20 0.38
DRD1 P21728 1/20 0.38
DRD4 P21917 1/20 0.38
DRD5 P21918 1/20 0.38

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
SCHEMBL5120188 0.82 THRA (0.48) THRATHRBKDM4ECTSSCTSK
SCHEMBL12180558 0.81 KDM4E (0.51) THRATHRBKDM4ECTSSCTSK
SCHEMBL16816533 0.80 RXRA (0.55) S1PR1CTSSCTSKCSNK2A1
SCHEMBL13665319 0.80 S1PR1 (0.66) THRATHRBS1PR1CSNK2A1
SCHEMBL3166206 0.77 HTR2A (0.50) KDM4ES1PR1GAACSNK2A1
SCHEMBL250775 0.76 CTSS (0.53) THRATHRBKDM4ECTSSCTSK
SCHEMBL10232894 0.76 THRA (0.46) THRATHRBKDM4ECTSSCTSK
SCHEMBL16562317 0.75 KDM4E (0.56) KEAP1NFE2L2THRATHRBKDM4E
Hydrochloric Acid SCHEMBL6778197 0.75 HTR2A (0.49) KDM4ES1PR1GAACSNK2A1
SCHEMBL20568113 0.74 CHRNB2 (0.54) THRATHRBKDM4ECTSSCTSK

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2401275-B1 NAPHTHYRIDINE DERIVATIVES HAVING BRONCHODILATING ACTIVITY RESPIRATORIUS AB (SE) 2013-07-24 EP disclosed
EP-2401275-B1 NAPHTHYRIDINE DERIVATIVES HAVING BRONCHODILATING ACTIVITY RESPIRATORIUS AB (SE) 2013-07-24 EP disclosed
US-8415333-B2 Bronchodilating diazaheteroaryls RESPIRATORIOUS AB (SE) 2013-04-09 US disclosed
US-8415333-B2 Bronchodilating diazaheteroaryls RESPIRATORIOUS AB (SE) 2013-04-09 US disclosed
US-8415333-B2 Bronchodilating diazaheteroaryls RESPIRATORIOUS AB (SE) 2013-04-09 US disclosed
US-20120040942-A1 NOVEL BRONCHODILATING DIAZAHETEROARYLS RESPIRATORIUS AB (SE) 2012-02-16 US disclosed
US-20120040942-A1 NOVEL BRONCHODILATING DIAZAHETEROARYLS RESPIRATORIUS AB (SE) 2012-02-16 US disclosed
US-20120040942-A1 NOVEL BRONCHODILATING DIAZAHETEROARYLS RESPIRATORIUS AB (SE) 2012-02-16 US disclosed
WO-2010097410-A1 NOVEL BRONCHODILATING DIAZAHETEROARYLS RESPIRATORIUS AB (SE) 2010-09-02 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-20120040942-A1 NOVEL BRONCHODILATING DIAZAHETEROARYLS CHRM3, ADRB1, ADRB3 KEAP1 327/4885NFE2L2 1183/4885THRA 3520/4885

“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.