SCHEMBL11985201

SCHEMBL11985201

Nc1cc(C(=O)N[C@H]2CC[C@H](C(F)F)CC2)c(OCC(F)F)nc1N

nearest known ligand 0.41

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PTGES O14684 1/20 0.40
CNR2 P34972 5/20 0.37
CNR1 P21554 4/20 0.37
ABHD12 Q8N2K0 1/20 0.36
MAP4K4 O95819 2/20 0.35
DRD2 P14416 5/20 0.34
DRD3 P35462 4/20 0.34
ALDH1A1 P00352 1/20 0.34
POLB P06746 1/20 0.34
BMPR1B O00238 1/20 0.34
BMPR1A P36894 1/20 0.34
TGFBR1 P36897 1/20 0.34
ACVRL1 P37023 1/20 0.34
ACVR1 Q04771 1/20 0.34
TYK2 P29597 1/20 0.33
S100A4 P26447 1/20 0.33

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
SCHEMBL10091441 0.88 PTGES (0.42) PTGESCNR2CNR1ABHD12DRD2
SCHEMBL672445 0.88 PTGES (0.42) PTGESCNR2CNR1ABHD12DRD2
SCHEMBL672444 0.88 PTGES (0.42) PTGESCNR2CNR1ABHD12DRD2
SCHEMBL671327 0.76 PTGES (0.44) PTGESCNR2CNR1
SCHEMBL11985261 0.76 PTGES (0.40) PTGESCNR2CNR1ABHD12DRD2
SCHEMBL672703 0.76 PTGES (0.44) PTGESCNR2CNR1
SCHEMBL11907883 0.75 CNR2 (0.37) PTGESCNR2CNR1ABHD12ALDH1A1
SCHEMBL11907880 0.75 CNR2 (0.37) PTGESCNR2CNR1ABHD12ALDH1A1
SCHEMBL11908364 0.75 PTGES (0.41) PTGESCNR2CNR1DRD2DRD3
SCHEMBL11908368 0.75 PTGES (0.41) PTGESCNR2CNR1DRD2DRD3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120208839-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-08-16 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-20120208839-A1 NEW COMPOUNDS PTGER1, PTGS1, PTGES PTGES 3/4885CNR2 85/4885CNR1 42/4885

“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.