SCHEMBL12864193

SCHEMBL12864193

[C-]#[N+]c1ccc(-c2cc(-c3ccc(C#N)cc3)cc(C3(c4cc(-c5ccc(C#N)cc5)cc(-c5ccc(C#N)cc5)c4)c4ccccc4-c4ccccc43)c2)cc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PDK2 Q15119 3/20 0.44
▸ MAOB P27338 1/20 0.33
▸ KDM4E B2RXH2 1/20 0.33
▸ MEN1 O00255 1/20 0.33
▸ LMNA P02545 1/20 0.33
▸ MAPT P10636 1/20 0.33
▸ OPRK1 P41145 1/20 0.33
▸ KMT2A Q03164 1/20 0.33
▸ SMN1; SMN2 Q16637 1/20 0.33
▸ GABRA1 P14867 1/20 0.32
▸ GABRG2 P18507 1/20 0.32
▸ GABRB3 P28472 1/20 0.32
▸ GABRA5 P31644 1/20 0.32
▸ GABRA3 P34903 1/20 0.32
▸ MMP3 P08254 1/20 0.32
▸ PGR P06401 3/20 0.32
▸ ESR1 P03372 1/20 0.31
▸ ESR2 Q92731 1/20 0.31
▸ MYC P01106 1/20 0.31
▸ CYP11B2 P19099 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
SCHEMBL2606036 0.89 PDK2 (0.52) PDK2MAOBKDM4EMEN1LMNA
SCHEMBL12864211 0.85 KDM4E (0.36) PDK2KDM4EMEN1LMNAMAPT
SCHEMBL12864219 0.81 PDK2 (0.46) PDK2MAOBGABRA1GABRG2GABRB3
SCHEMBL12864176 0.81 PDK2 (0.37) PDK2KDM4EMEN1LMNAMAPT
SCHEMBL13037668 0.80 MMP3 (0.47) GABRA1GABRG2GABRB3GABRA5GABRA3
SCHEMBL12864208 0.80 PGR (0.37) PDK2PGRESR1ESR2
SCHEMBL12864209 0.80 PGR (0.37) PDK2PGR
SCHEMBL25789256 0.79 KDM4E (0.44) PDK2MAOBKDM4EMEN1LMNA
SCHEMBL12133704 0.78 PDK2 (0.44) PDK2MAOBGABRA1GABRG2GABRB3
SCHEMBL12879492 0.75 PDK2 (0.54) PDK2MAOBGABRA1GABRG2GABRB3

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 PDK2 2382/4885MAOB 167/4885KDM4E 1747/4885

“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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