SCHEMBL651450

SCHEMBL651450

COc1c(C)cccc1C#Cc1c2ccccc2c(C#Cc2cccc(C)c2OC)c2cc3cc4ccccc4cc3cc12

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ERN1 O75460 1/20 0.36
NQO1 P15559 1/20 0.36
ALDH1A1 P00352 3/20 0.36
CYP1A2 P05177 1/20 0.36
HPGD P15428 1/20 0.36
HSD17B10 Q99714 1/20 0.36
CYP2A6 P11509 1/20 0.35
KDM4E B2RXH2 1/20 0.33
MAPK1 P28482 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
MAPT P10636 2/20 0.32
METAP2 P50579 1/20 0.32
CYP11B1 P15538 1/20 0.32
CYP11B2 P19099 1/20 0.32
GRM5 P41594 1/20 0.32
TUBB4A P04350 1/20 0.32
TUBB P07437 1/20 0.32
TUBA3C P0DPH7 1/20 0.32
TUBA1B P68363 1/20 0.32
TUBA4A P68366 1/20 0.32

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
SCHEMBL648722 0.94 NQO1 (0.40) ERN1NQO1ALDH1A1CYP1A2HPGD
SCHEMBL19449071 0.71 CYP1A2 (0.49) ALDH1A1CYP1A2HPGDCYP2A6KDM4E
SCHEMBL651449 0.71 ALDH1A1 (0.39) NQO1ALDH1A1CYP1A2HPGDHSD17B10
SCHEMBL18239273 0.71 CYP1A2 (0.41) ALDH1A1CYP1A2HPGDCYP2A6KDM4E
SCHEMBL9779858 0.69 L3MBTL1 (0.38) ERN1NQO1ALDH1A1CYP1A2HPGD
SCHEMBL28496524 0.69 NQO1 (0.44) NQO1SMN1; SMN2MAPTGRM5TUBB4A
SCHEMBL652937 0.68 NQO1 (0.38) NQO1ALDH1A1CYP1A2HPGDHSD17B10
SCHEMBL20212074 0.68 NQO1 (0.50) ERN1NQO1MAPTTUBB4ATUBB
SCHEMBL28051424 0.68 NQO1 (0.48) ERN1NQO1ALDH1A1CYP1A2HPGD
SCHEMBL25057147 0.68 CYP1A2 (0.41) ALDH1A1CYP1A2HPGDCYP2A6KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8119804-B2 Organic semiconducting layers MERCK PATENT GMBH (DE) 2012-02-21 US disclosed
US-7842942-B2 Organic semiconducting layers MERCK PATENT GMBH (DE) 2010-11-30 US disclosed
US-7807993-B2 Organic pentacene semiconducting layers MERCK PATENT GMBH (DE) 2010-10-05 US disclosed
US-20100227956-A1 Organic Semiconducting Layers FLEXENABLE TECHNOLOGY LIMITED (GB) 2010-09-09 US disclosed
EP-1687830-B1 ORGANIC SEMICONDUCTING LAYER FORMULATIONS COMPRISING POLYACENES AND ORGANIC BINDER POLYMERS MERCK PATENT GMBH (DE) 2010-07-28 EP disclosed
US-7576208-B2 Organic semiconductor layers MERCK PATENT GMBH (DE) 2009-08-18 US disclosed
US-20080009625-A1 6,13-bis(triisopropylsilylethynyl)pentacene, use in in various electronic devices and in a formulation for ink jet printing and in an organic field effect transistors FLEXENABLE TECHNOLOGY LIMITED (GB) 2008-01-10 US disclosed
EP-1808866-A1 Organic semiconducting layer formulations comprising polyacenes and organic binder polymers Merck Patent GmbH (DE) 2007-07-18 EP disclosed
US-20070137520-A1 ORGANIC SEMICONDUCTING LAYERS FLEXENABLE TECHNOLOGY LIMITED (GB) 2007-06-21 US disclosed
US-20070102696-A1 Organic semiconducting layers FLEXENABLE TECHNOLOGY LIMITED (GB) 2007-05-10 US disclosed
EP-1783781-A2 ORGANIC SEMICONDUCTING LAYER FORMULATIONS COMPRISING POLYACENES AND ORGANIC BINDER POLYMERS Merck Patent GmbH (DE) 2007-05-09 EP disclosed
EP-1687830-A2 ORGANIC SEMICONDUCTING LAYER FORMULATIONS COMPRISING POLYACENES AND ORGANIC BINDER POLYMERS Merck Patent GmbH (DE) 2006-08-09 EP disclosed
WO-2005055248-A2 ORGANIC SEMICONDUCTING LAYER FORMULATIONS COMPRISING POLYACENES AND ORGANIC BINDER POLYMERS MERCK PATENT GMBH (DE) 2005-06-16 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 (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-20080009625-A1 6,13-bis(triisopropylsilylethynyl)pentacene, use in in various electronic devices and in a formulation for ink jet printing and in an organic field effect transistors OR10J3, RCOR3, H1-10 ERN1 2980/4885NQO1 3989/4885ALDH1A1 3111/4885
US-20070102696-A1 Organic semiconducting layers SSB, RCOR3, CNKSR1 ERN1 2057/4885NQO1 2167/4885ALDH1A1 3286/4885

“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.