SCHEMBL648722

SCHEMBL648722

COc1c(C)cccc1C#Cc1c2cc3ccccc3cc2c(C#Cc2cccc(C)c2OC)c2cc3ccccc3cc12

nearest known ligand 0.40

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
NQO1 P15559 1/20 0.40
ERN1 O75460 1/20 0.36
ALDH1A1 P00352 3/20 0.35
CYP2A6 P11509 3/20 0.35
TSHR P16473 1/20 0.34
CYP1A2 P05177 4/20 0.33
KDM4E B2RXH2 2/20 0.33
MAPK1 P28482 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
HPGD P15428 1/20 0.33
HSD17B10 Q99714 1/20 0.33
MAPT P10636 2/20 0.32
L3MBTL1 Q9Y468 1/20 0.32
SCN8A Q9UQD0 1/20 0.32
GRM5 P41594 3/20 0.32
AR P10275 1/20 0.32
POLB P06746 1/20 0.32
CASP3 P42574 1/20 0.32
CASP7 P55210 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
SCHEMBL651450 0.94 ERN1 (0.36) NQO1ERN1ALDH1A1CYP2A6TSHR
SCHEMBL20212074 0.72 NQO1 (0.50) NQO1ERN1MAPTL3MBTL1POLB
SCHEMBL19449071 0.70 CYP1A2 (0.49) ALDH1A1CYP2A6CYP1A2KDM4EHPGD
SCHEMBL18239273 0.70 CYP1A2 (0.41) ALDH1A1CYP2A6CYP1A2KDM4EHPGD
SCHEMBL28051424 0.68 NQO1 (0.48) NQO1ERN1ALDH1A1CYP2A6TSHR
SCHEMBL648721 0.68 ALDH1A1 (0.43) NQO1ALDH1A1CYP1A2KDM4EMAPK1
SCHEMBL9779845 0.68 L3MBTL1 (0.38) NQO1ERN1ALDH1A1CYP2A6CYP1A2
SCHEMBL9779858 0.68 L3MBTL1 (0.38) NQO1ERN1ALDH1A1CYP2A6CYP1A2
SCHEMBL10070159 0.68 TSHR (0.61) ALDH1A1TSHRKDM4EMAPTL3MBTL1
SCHEMBL6208942 0.68 TSHR (0.40) ALDH1A1CYP2A6TSHRCYP1A2KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7842942-B2 Organic semiconducting layers MERCK PATENT GMBH (DE) 2010-11-30 US claimed
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 NQO1 3989/4885ERN1 2980/4885ALDH1A1 3111/4885
US-20070102696-A1 Organic semiconducting layers SSB, RCOR3, CNKSR1 NQO1 2167/4885ERN1 2057/4885ALDH1A1 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.