SCHEMBL12864211

SCHEMBL12864211

[C-]#[N+]c1cc(C#N)cc(-c2cc(-c3cc(C#N)cc(C#N)c3)cc(C3(c4cc(-c5cc(C#N)cc([N+]#[C-])c5)cc(-c5cc(C#N)cc([N+]#[C-])c5)c4)c4ccccc4-c4ccccc43)c2)c1

nearest known ligand 0.36

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ KDM4E B2RXH2 1/20 0.36
▸ MEN1 O00255 1/20 0.36
▸ LMNA P02545 1/20 0.36
▸ MAPT P10636 1/20 0.36
▸ OPRK1 P41145 1/20 0.36
▸ KMT2A Q03164 1/20 0.36
▸ SMN1; SMN2 Q16637 1/20 0.36
▸ PDK2 Q15119 3/20 0.35
▸ BACE1 P56817 1/20 0.32
▸ ESR1 P03372 1/20 0.31
▸ ESR2 Q92731 1/20 0.31
▸ PGR P06401 1/20 0.31

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
SCHEMBL12864209 0.89 PGR (0.37) PDK2PGR
SCHEMBL12864208 0.89 PGR (0.37) PDK2BACE1ESR1ESR2PGR
SCHEMBL25789256 0.88 KDM4E (0.44) KDM4EMEN1LMNAMAPTOPRK1
SCHEMBL12864219 0.86 PDK2 (0.46) PDK2BACE1PGR
SCHEMBL12864193 0.85 PDK2 (0.44) KDM4EMEN1LMNAMAPTOPRK1
SCHEMBL12864179 0.81 PDK2 (0.34) KDM4EMEN1LMNAMAPTOPRK1
SCHEMBL1168040 0.79 MEN1 (0.50) KDM4EMEN1LMNAMAPTOPRK1
SCHEMBL12879499 0.79 ESR1 (0.43) KDM4EMEN1LMNAMAPTOPRK1
SCHEMBL12879500 0.79 PGR (0.42) PDK2PGR
SCHEMBL12879492 0.78 PDK2 (0.54) PDK2BACE1PGR

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-8361638-B2 Fluorine derivatives for organic electroluminescence devices MERCK PATENT GMBH (DE) 2013-01-29 — — US disclosed
US-20110037027-A1 FLUORINE DERIVATIVES FOR ORGANIC ELECTROLUMINESCENCE DEVICES MERCK PATENT GMBH (DE) 2011-02-17 — — 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-20110037027-A1 FLUORINE DERIVATIVES FOR ORGANIC ELECTROLUMINESCENCE DEVICES SLCO4C1, CTCF, AFF2 KDM4E 1747/4885MEN1 428/4885LMNA 2309/4885

“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.

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