SCHEMBL3735745

SCHEMBL3735745

Cn1cc(C(F)(F)F)c(CC#N)n1

nearest known ligand 0.34

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 3/20 0.34
PKM P14618 1/20 0.34
LRRK2 Q5S007 3/20 0.32
PDE2A O00408 2/20 0.32
CYP1A2 P05177 2/20 0.32
ALDH1A1 P00352 2/20 0.32
HTT P42858 2/20 0.32
HPGD P15428 1/20 0.32
HTR2A P28223 1/20 0.32
HTR2C P28335 1/20 0.32
HSD11B1 P28845 1/20 0.31
MAPT P10636 2/20 0.31
NTRK1 P04629 1/20 0.30

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
SCHEMBL3736131 0.77 LRRK2 (0.35) LRRK2CYP1A2HTR2AHTR2CHSD11B1
SCHEMBL4226263 0.77 KCNH2 (0.34) LRRK2CYP1A2HTR2AHTR2CHSD11B1
SCHEMBL3155407 0.77 GAA (0.37) LRRK2PDE2ACYP1A2HTR2AHTR2C
SCHEMBL18151130 0.77 GAA (0.34) LRRK2CYP1A2HTR2AHTR2CHSD11B1
SCHEMBL4206430 0.74 HTT (0.37) KDM4EALDH1A1HTTMAPT
SCHEMBL3725190 0.74 HTR2A (0.36) LRRK2CYP1A2HTR2AHTR2C
SCHEMBL31445255 0.73 MAPT (0.37) KDM4ECYP1A2ALDH1A1HTTMAPT
SCHEMBL17887298 0.71 MAPT (0.45) KDM4EPKMALDH1A1HTTMAPT
SCHEMBL5423132 0.67 HTR2A (0.36) LRRK2CYP1A2HTR2AHTR2CHSD11B1
SCHEMBL14923156 0.67 LRRK2 (0.44) LRRK2CYP1A2ALDH1A1HTTHTR2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1879878-B1 HETEROCYCLYLETHYLHETEROCYCLYLCARBOXAMIDE DERIVATIVES AS FUNGICIDES BAYER CROPSCIENCE AG (DE) 2014-06-25 EP disclosed
EP-2518065-A1 N-(furanylethyl)-heterocyclylcarboxamide derivatives as fungicides Bayer CropScience AG (DE) 2012-10-31 EP disclosed
US-7825068-B2 Heterocyclylethylcarboxamide derivatives BAYER CROPSCIENCE AG (DE) 2010-11-02 US disclosed
US-20090054492-A1 Heterocyclyethylcarboxamide Derivatives BAYER INTELLECTUAL PROPERTY GMBH (DE) 2009-02-26 US disclosed
EP-1879878-A2 NEW HETEROCYCLYLETHYLCARBOXAMIDE DERIVATIVES BAYER CROPSCIENCE SA (FR) 2008-01-23 EP disclosed
WO-2006108791-A2 HETEROCYCLYLETHYLHETEROCYCLYLCARBOXAMIDE DERIVATIVES AS FUNGICIDES BAYER CROPSCIENCE SA (FR) 2006-10-19 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-20090054492-A1 Heterocyclyethylcarboxamide Derivatives CYP51A1, CYP1A2, CYP3A7 KDM4E 823/4885PKM 546/4885LRRK2 4435/4885

“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.