SCHEMBL3699062

SCHEMBL3699062

COc1cc(CNCCC(C)(C)C)ccc1Oc1cnc(C(N)=O)cn1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SIRT6 Q8N6T7 1/20 0.46
KDM4E B2RXH2 2/20 0.44
POLB P06746 1/20 0.44
CYP2D6 P10635 2/20 0.43
CYP2C19 P33261 2/20 0.43
HTT P42858 2/20 0.43
CYP3A4 P08684 1/20 0.43
CYP2C9 P11712 1/20 0.43
HDAC3 O15379 2/20 0.43
HDAC1 Q13547 2/20 0.43
HDAC2 Q92769 2/20 0.43
HDAC8 Q9BY41 2/20 0.43
ALDH1A1 P00352 3/20 0.41
CA12 O43570 1/20 0.41
CA1 P00915 1/20 0.41
CA2 P00918 1/20 0.41
CA4 P22748 1/20 0.41
CA9 Q16790 1/20 0.41
L3MBTL1 Q9Y468 2/20 0.41
TDP1 Q9NUW8 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
SCHEMBL1532865 0.94 KDM4E (0.47) SIRT6KDM4EPOLBCYP2D6CYP2C19
SCHEMBL3693747 0.89 SIRT6 (0.41) SIRT6CYP2D6CYP2C19HTTCYP3A4
SCHEMBL3691619 0.88 SIRT6 (0.41) SIRT6
SCHEMBL3698040 0.86 KDM4E (0.49) SIRT6KDM4EPOLBCYP2D6CYP2C19
SCHEMBL3693840 0.86 KDM4E (0.52) SIRT6KDM4EPOLBCYP2D6CYP2C19
SCHEMBL3700812 0.86 NPSR1 (0.48) SIRT6KDM4EPOLBCYP2D6CYP2C19
SCHEMBL3700097 0.86 OPRM1 (0.50) KDM4EPOLBCYP2D6CYP2C19HTT
SCHEMBL3693462 0.85 KDM4E (0.43) SIRT6KDM4EPOLBCYP2D6CYP2C19
SCHEMBL13773101 0.85 NNMT (0.48) KDM4EPOLBCYP2D6CYP2C19HTT
SCHEMBL3693214 0.85 KDM4E (0.50) SIRT6KDM4EPOLBCYP2D6CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2208727-A1 Diaryl ethers as opioid receptor antagonist Eli Lilly & Company (US) 2010-07-21 EP disclosed
US-7560463-B2 Diaryl ethers as opioid receptor antagonists ELI LILLY AND COMPANY (US) 2009-07-14 US disclosed
US-7560463-B2 Diaryl ethers as opioid receptor antagonists ELI LILLY AND COMPANY (US) 2009-07-14 US disclosed
US-7560463-B2 Diaryl ethers as opioid receptor antagonists ELI LILLY AND COMPANY (US) 2009-07-14 US disclosed
US-7531557-B2 Diaryl ethers as opioid receptor antagonists ELI LILLY AND COMPANY (US) 2009-05-12 US disclosed
US-7531557-B2 Diaryl ethers as opioid receptor antagonists ELI LILLY AND COMPANY (US) 2009-05-12 US disclosed
US-7531557-B2 Diaryl ethers as opioid receptor antagonists ELI LILLY AND COMPANY (US) 2009-05-12 US disclosed
US-20080269296-A1 DIARYL ETHERS AS OPIOID RECEPTOR ANTAGONISTS BLANCO-PILLADO MARIA-JESUS 2008-10-30 US disclosed
US-20080269296-A1 DIARYL ETHERS AS OPIOID RECEPTOR ANTAGONISTS BLANCO-PILLADO MARIA-JESUS 2008-10-30 US disclosed
US-20080269296-A1 DIARYL ETHERS AS OPIOID RECEPTOR ANTAGONISTS BLANCO-PILLADO MARIA-JESUS 2008-10-30 US disclosed
US-20080255152-A1 DIARYL ETHERS AS OPIOID RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY 2008-10-16 US disclosed
US-20080255152-A1 DIARYL ETHERS AS OPIOID RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY 2008-10-16 US disclosed
US-20080255152-A1 DIARYL ETHERS AS OPIOID RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY 2008-10-16 US disclosed
US-7381719-B2 Diaryl ethers as opioid receptor antagonist ELI LILLY AND COMPANY (US) 2008-06-03 US disclosed
US-7381719-B2 Diaryl ethers as opioid receptor antagonist ELI LILLY AND COMPANY (US) 2008-06-03 US disclosed
US-7381719-B2 Diaryl ethers as opioid receptor antagonist ELI LILLY AND COMPANY (US) 2008-06-03 US disclosed
US-20060217372-A1 Diaryl ethers as opioid receptor antagonist ELI LILLY AND COMPANY 2006-09-28 US disclosed
EP-1562595-A1 DIARYL ETHERS AS OPIOID RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY (US) 2005-08-17 EP disclosed
WO-2004026305-A1 DIARYL ETHERS AS OPIOID RECEPTOR ANTAGONIST ELI LILLY AND COMPANY (US) 2004-04-01 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 (3 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-20080269296-A1 DIARYL ETHERS AS OPIOID RECEPTOR ANTAGONISTS OPRM1, OPRD1, OPRL1 SIRT6 3490/4885KDM4E 595/4885POLB 3975/4885
US-20080255152-A1 DIARYL ETHERS AS OPIOID RECEPTOR ANTAGONISTS OPRM1, OPRD1, OPRL1 SIRT6 3481/4885KDM4E 634/4885POLB 4020/4885
US-20060217372-A1 Diaryl ethers as opioid receptor antagonist OPRM1, OPRL1, OPRD1 SIRT6 3417/4885KDM4E 608/4885POLB 3991/4885

“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.