SCHEMBL3735638

SCHEMBL3735638

Cc1cc(/C=C/C(=O)c2cncnc2)ccc1F

nearest known ligand 0.56

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CYP1A1 P04798 6/20 0.56
CYP1A2 P05177 6/20 0.56
CYP1B1 Q16678 6/20 0.56
PTGS2 P35354 1/20 0.48
NTSR1 P30989 1/20 0.47
APP P05067 1/20 0.45
GSK3B P49841 1/20 0.45
SNCA P37840 1/20 0.44
CYP3A4 P08684 4/20 0.44
CYP2D6 P10635 4/20 0.44
MAPT P10636 2/20 0.44
TUBB1 Q9H4B7 1/20 0.43
TNFRSF1A P19438 1/20 0.43
MAOB P27338 1/20 0.43

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
SCHEMBL3735640 0.86 NTSR1 (0.56) CYP1A1CYP1A2CYP1B1PTGS2NTSR1
SCHEMBL8160897 0.86 NTSR1 (0.56) CYP1A1CYP1A2CYP1B1PTGS2NTSR1
SCHEMBL3737989 0.81 CYP1A1 (0.54) CYP1A1CYP1A2CYP1B1PTGS2NTSR1
SCHEMBL3742753 0.79 MAOA (0.50) CYP1A1CYP1A2CYP1B1PTGS2NTSR1
SCHEMBL3735788 0.77 P4HB (0.58) CYP1A1CYP1A2CYP1B1NTSR1APP
SCHEMBL3735482 0.77 PTGS2 (0.51) CYP1A1CYP1A2CYP1B1PTGS2NTSR1
SCHEMBL4441671 0.77 PTGS2 (0.51) CYP1A1CYP1A2CYP1B1PTGS2NTSR1
SCHEMBL3732308 0.77 CYP1A1 (0.68) CYP1A1CYP1B1PTGS2MAOB
SCHEMBL3738147 0.77 PTGS2 (0.80) PTGS2MAPTTNFRSF1AMAOB
SCHEMBL3737992 0.76 NTSR1 (0.54) CYP1A1CYP1A2CYP1B1PTGS2NTSR1

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-2114867-B1 AMINOAMIDES AS OREXIN ANTAGONISTS HOFFMANN LA ROCHE (CH) 2012-12-12 EP disclosed
US-7829563-B2 Aminoamides as orexin antagonists HOFFMANN-LA ROCHE INC. (US) 2010-11-09 US disclosed
EP-2114867-A1 AMINOAMIDES AS OREXIN ANTAGONISTS F. Hoffmann-Roche AG (CH) 2009-11-11 EP disclosed
WO-2008107335-A1 AMINOAMIDES AS OREXIN ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2008-09-12 WO disclosed
US-20080221166-A1 AMINOAMIDES AS OREXIN ANTAGONISTS HOFFMANN-LA ROCHE, INC. 2008-09-11 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 (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-20080221166-A1 AMINOAMIDES AS OREXIN ANTAGONISTS HCRTR1, HCRTR2, HRH3 CYP1A1 1184/4885CYP1A2 1026/4885CYP1B1 976/4885

“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.