SCHEMBL13636795

SCHEMBL13636795

CC(C)(C)c1ccc(/C=C/c2ccc(N(c3ccc(/C=C/c4ccc(C(C)(C)C)cc4)cc3)c3ccc(/C=C/c4ccc(C(F)(F)F)cc4)cc3)cc2)cc1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AHR P35869 1/20 0.47
PTGS1 P23219 1/20 0.47
NQO2 P16083 1/20 0.46
CYP1A2 P05177 2/20 0.44
CHRNB2 P17787 1/20 0.42
CHRNB4 P30926 1/20 0.42
CHRNA3 P32297 1/20 0.42
CHRNA7 P36544 1/20 0.42
CHRNA4 P43681 1/20 0.42
FBP1 P09467 1/20 0.42
CA1 P00915 1/20 0.41
CA2 P00918 1/20 0.41
HDAC3 O15379 1/20 0.41
ADAM17 P78536 1/20 0.41
HDAC1 Q13547 1/20 0.41
HDAC2 Q92769 1/20 0.41
HDAC10 Q969S8 1/20 0.41
HDAC11 Q96DB2 1/20 0.41
HDAC8 Q9BY41 1/20 0.41
HDAC6 Q9UBN7 1/20 0.41

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
SCHEMBL13636758 0.91 CYP1A2 (0.52) CYP1A2TRPV1
SCHEMBL15681222 0.91 CYP1A2 (0.52) CYP1A2TRPV1
SCHEMBL12887521 0.91 CYP1A2 (0.52) CYP1A2TRPV1
SCHEMBL13978827 0.91 AHR (0.55) AHRPTGS1NQO2CYP1A2CHRNB2
SCHEMBL13358460 0.85 CYP1A2 (0.47) CYP1A2CA1CA2TRPV1
SCHEMBL10299915 0.85 CYP1A2 (0.47) AHRPTGS1CYP1A2TRPV1
SCHEMBL23430058 0.84 RELA (0.50) CYP1A2TRPV1
SCHEMBL13636796 0.84 TSHR (0.56) PTGS1CYP1A2CA1NFE2L2CYP1A1
SCHEMBL9604060 0.84 TSHR (0.56) PTGS1CYP1A2CA1NFE2L2CYP1A1
SCHEMBL12292307 0.84 RELA (0.50) CYP1A2TRPV1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1957605-B1 ORGANIC ELECTROLUMINESCENT DEVICES MERCK PATENT GMBH (DE) 2017-01-11 EP disclosed
EP-1957603-B1 ORGANIC ELECTROLUMINESCENT DEVICES MERCK PATENT GMBH (DE) 2015-10-14 EP disclosed
US-8785001-B2 Organic electroluminescent devices MERCK PATENT GMBH (DE) 2014-07-22 US disclosed
US-8785001-B2 Organic electroluminescent devices MERCK PATENT GMBH (DE) 2014-07-22 US disclosed
US-8304095-B2 Organic electroluminescent devices MERCK PATENT GMBH (DE) 2012-11-06 US disclosed
US-8304095-B2 Organic electroluminescent devices MERCK PATENT GMBH (DE) 2012-11-06 US disclosed
US-20080297037-A1 Organic Electroluminescent Devices MERCK PATENT GMBH (DE) 2008-12-04 US disclosed
US-20080297037-A1 Organic Electroluminescent Devices MERCK PATENT GMBH (DE) 2008-12-04 US disclosed
US-20080272693-A1 Organic Electroluminescent Devices MERCK PATENT GMBH (DE) 2008-11-06 US disclosed
US-20080272693-A1 Organic Electroluminescent Devices MERCK PATENT GMBH (DE) 2008-11-06 US disclosed
WO-2007065549-A1 ORGANIC ELECTROLUMINESCENT DEVICES MERCK PATENT GMBH (DE) 2007-06-14 WO disclosed
WO-2007065547-A1 ORGANIC ELECTROLUMINESCENT DEVICES MERCK PATENT GMBH (DE) 2007-06-14 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-20080272693-A1 Organic Electroluminescent Devices EML4, MT-ND4L, EPCAM AHR 3421/4885PTGS1 4105/4885NQO2 1871/4885

“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.