SCHEMBL22109136

SCHEMBL22109136

N#CC(C#N)=C1c2ccc(OC(F)(F)F)cc2-c2c1ccc1c2C(=O)c2ccc(OC(F)(F)F)cc2-1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CES1 P23141 1/20 0.39
TOP2A P11388 2/20 0.36
TOP2B Q02880 2/20 0.36
GPR3 P46089 4/20 0.35
ALDH1A1 P00352 2/20 0.35
MAPT P10636 2/20 0.35
GAA P10253 1/20 0.35
PKM P14618 1/20 0.35
CHRM5 P08912 5/20 0.34
TGM2 P21980 1/20 0.33
MEN1 O00255 1/20 0.33
TP53 P04637 1/20 0.33
CYP3A4 P08684 1/20 0.33
ALOX15 P16050 1/20 0.33
TSHR P16473 1/20 0.33
BLM P54132 1/20 0.33
KMT2A Q03164 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
HIF1A Q16665 1/20 0.33
HSD17B10 Q99714 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
SCHEMBL20594275 0.90 MAPT (0.40) CES1TOP2ATOP2BGPR3ALDH1A1
SCHEMBL26332378 0.90 GPR3 (0.39) CES1GPR3ALDH1A1MAPTGAA
SCHEMBL26332445 0.85 CHRM5 (0.38) CES1ALDH1A1MAPTGAAPKM
SCHEMBL12148955 0.83 GPR3 (0.44) CES1GPR3ALDH1A1MAPTGAA
SCHEMBL22109487 0.82 GPR3 (0.39) CES1GPR3ALDH1A1MAPTGAA
SCHEMBL22109135 0.81 ALDH1A1 (0.33) GPR3ALDH1A1MAPTGAAMEN1
SCHEMBL15779912 0.79 GPR3 (0.41) CES1GPR3ALDH1A1MAPTGAA
SCHEMBL22109130 0.79 MAPT (0.39) ALDH1A1MAPTGAAPKMMEN1
SCHEMBL12149351 0.78 GPR3 (0.41) CES1GPR3ALDH1A1MAPTGAA
SCHEMBL12198207 0.78 ALDH1A1 (0.37) GPR3ALDH1A1MAPTGAAPKM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11767299-B2 Materials for organic electroluminescent devices MERCK PATENT GMBH (DE) 2023-09-26 US disclosed
US-11767299-B2 Materials for organic electroluminescent devices MERCK PATENT GMBH (DE) 2023-09-26 US disclosed
US-20200190039-A1 MATERIALS FOR ORGANIC ELECTROLUMINESCENT DEVICES MERCK PATENT GMBH (DE) 2020-06-18 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 (2 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-20200190039-A1 MATERIALS FOR ORGANIC ELECTROLUMINESCENT DEVICES L1CAM, EFNA1, EPCAM CES1 2590/4885TOP2A 3973/4885TOP2B 3020/4885
US-11767299-B2 Materials for organic electroluminescent devices L1CAM, EFNA1, EPCAM CES1 2590/4885TOP2A 3973/4885TOP2B 3020/4885

“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.