SCHEMBL4229913

SCHEMBL4229913

Cc1cc(C2CCNCC2)n(CC(F)(F)F)n1

nearest known ligand 0.40

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
PLAT P00750 17/20 0.40
HDAC1 Q13547 1/20 0.36
HDAC6 Q9UBN7 1/20 0.36
DLK1 P80370 1/20 0.36
MAP3K12 Q12852 1/20 0.36
GABRA1 P14867 1/20 0.35
GABRB2 P47870 1/20 0.35

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
SCHEMBL4774418 0.82 SMYD3 (0.44) PLATGABRA1GABRB2
SCHEMBL18403301 0.73 PLAT (0.43) PLATGABRA1GABRB2
SCHEMBL4232850 0.73 PLAT (0.41) PLATGABRA1GABRB2
SCHEMBL19938695 0.70 MAP3K12 (0.51) PLATDLK1MAP3K12GABRA1GABRB2
SCHEMBL13299192 0.69 ALDH1A1 (0.53)
SCHEMBL18403283 0.69 PLAT (0.39) PLATGABRA1GABRB2
SCHEMBL27326744 0.69 SLC6A2 (0.41)
SCHEMBL17321052 0.67 KCNJ6 (0.39)
SCHEMBL7605550 0.67 PLAT (0.43) PLATGABRA1GABRB2
SCHEMBL25946447 0.67 CACNA1H (0.40) PLATMAP3K12

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
US-20090054440-A1 Quinoline derivatives as neurokinin receptor antagonists CARLING WILLIAM ROBERT 2009-02-26 US disclosed
US-20090054440-A1 Quinoline derivatives as neurokinin receptor antagonists CARLING WILLIAM ROBERT 2009-02-26 US disclosed
US-20090054440-A1 Quinoline derivatives as neurokinin receptor antagonists CARLING WILLIAM ROBERT 2009-02-26 US disclosed
EP-1907372-A1 SUBSTITUTED CYCLOHEXYL DERIVATIVES AS NK-3 RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LTD. (GB) 2008-04-09 EP disclosed
EP-1888530-A2 QUINOLINE DERIVATIVES AS NEUROKININ RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LTD. (GB) 2008-02-20 EP disclosed
WO-2007003965-A1 SUBSTITUTED CYCLOHEXYL DERIVATIVES AS NK-3 RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LIMITED (GB) 2007-01-11 WO disclosed
WO-2006120478-A2 QUINOLINE DERIVATIVES AS NEUROKININ RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LIMITED (GB) 2006-11-16 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-20090054440-A1 Quinoline derivatives as neurokinin receptor antagonists TACR2, TACR3, NPY2R PLAT 3602/4885HDAC1 416/4885HDAC6 629/4885

“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.