SCHEMBL13373399

SCHEMBL13373399

[C-]#[N+]/C(C#N)=C1\c2cc(-c3cccc(C(F)(F)F)c3)ccc2-c2cc3c(cc21)-c1c(F)c(F)c(F)c(F)c1/C3=C(\C#N)[N+]#[C-]

nearest known ligand 0.32

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CTSS P25774 2/20 0.32
PARP10 Q53GL7 1/20 0.32
PARP11 Q9NR21 1/20 0.32
KIF11 P52732 1/20 0.32
CTSK P43235 3/20 0.31
KCNH2 Q12809 1/20 0.31
XDH P47989 1/20 0.31
NAAA Q02083 1/20 0.31
AKR1C3 P42330 2/20 0.31
AKR1C2 P52895 2/20 0.31
MAOB P27338 1/20 0.31
KDM4E B2RXH2 1/20 0.31
ALDH1A1 P00352 1/20 0.31
GAA P10253 1/20 0.31
CA12 O43570 1/20 0.30
CA9 Q16790 1/20 0.30
KDM1A O60341 1/20 0.30
SLC1A3 P43003 1/20 0.30
SLC1A2 P43004 1/20 0.30
SLC1A1 P43005 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
SCHEMBL13373510 0.91 CTSS (0.38) CTSSPARP10PARP11KIF11CTSK
SCHEMBL10050385 0.88 CTSS (0.39) CTSSPARP10PARP11KIF11CTSK
SCHEMBL12114497 0.86 AR (0.33)
SCHEMBL12114441 0.85 AR (0.41) CTSSPARP10PARP11KIF11CTSK
SCHEMBL12148646 0.85 AR (0.41) CTSSPARP10PARP11KIF11CTSK
SCHEMBL14233917 0.84 CTSS (0.35) CTSSPARP10PARP11KIF11CTSK
SCHEMBL12114502 0.82 KIF11 (0.39) KIF11KCNH2ALDH1A1S1PR5
SCHEMBL13373370 0.81 RXRA (0.35) NAAAAKR1C3AKR1C2
SCHEMBL13373483 0.80 KIF11 (0.40) CTSSKIF11CTSKCA12CA9
SCHEMBL12114372 0.80

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8288013-B2 Material for organic electroluminescence device and organic electroluminescence device IDEMITSU KOSAN CO., LTD. (JP) 2012-10-16 US disclosed
US-20100019659-A1 MATERIAL FOR ORGANIC ELECTROLUMINESCENCE DEVICE AND ORGANIC ELECTROLUMINESCENCE DEVICE IDEMITSU KOSAN CO., LTD (JP) 2010-01-28 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-20100019659-A1 MATERIAL FOR ORGANIC ELECTROLUMINESCENCE DEVICE AND ORGANIC ELECTROLUMINESCENCE DEVICE CYP19A1, ESR1, KCNH3 CTSS 3523/4885PARP10 910/4885PARP11 3782/4885

“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.