SCHEMBL3886973

SCHEMBL3886973

COc1cc(Oc2ccc(C#N)cn2)ccc1C=O

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.51
PDE4B Q07343 1/20 0.45
OPRM1 P35372 1/20 0.42
HPGDS O60760 2/20 0.41
MAOB P27338 2/20 0.39
ERN1 O75460 1/20 0.39
MAP4K4 O95819 1/20 0.39
KDM4E B2RXH2 1/20 0.39
FPR2 P25090 1/20 0.39
SCN9A Q15858 1/20 0.39
AR P10275 1/20 0.39
HRH3 Q9Y5N1 1/20 0.38
CYP1A2 P05177 2/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2C9 P11712 1/20 0.38
FGFR4 P22455 1/20 0.38
CSF1R P07333 1/20 0.37
HCRTR1 O43613 2/20 0.37
HCRTR2 O43614 2/20 0.37
CYP2C8 P10632 1/20 0.37

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
SCHEMBL2529786 0.80 PDE4B (0.46) ALDH1A1PDE4BOPRM1MAP4K4KDM4E
SCHEMBL1398327 0.77 ALDH1A1 (0.58) ALDH1A1ERN1KDM4EARCYP1A2
SCHEMBL29955071 0.77 ALDH1A1 (0.58) ALDH1A1ERN1KDM4EARCYP1A2
SCHEMBL3693479 0.77 MAPT (0.58) ALDH1A1AR
SCHEMBL3699034 0.77 ALDH1A1 (0.52) ALDH1A1ARCYP1A2CYP3A4CYP2C9
SCHEMBL1222067 0.76 ALDH1A1 (0.57) ALDH1A1PDE4BOPRM1MAP4K4KDM4E
SCHEMBL3692464 0.75 KEAP1 (0.43) ALDH1A1PDE4BOPRM1HPGDSERN1
SCHEMBL2527256 0.74 PDE4B (0.52) ALDH1A1PDE4BOPRM1KDM4EFPR2
SCHEMBL14508539 0.74 OPRM1 (0.47) ALDH1A1PDE4BOPRM1MAP4K4KDM4E
SCHEMBL3692397 0.73 ALOX5AP (0.41) ALDH1A1PDE4BOPRM1ERN1MAP4K4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2208727-B1 Diaryl ethers as opioid receptor antagonist LILLY CO ELI (US) 2012-08-29 EP disclosed
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
EP-1562595-B1 DIARYL ETHERS AS OPIOID RECEPTOR ANTAGONISTS LILLY CO ELI (US) 2008-05-21 EP disclosed
EP-1562595-B1 DIARYL ETHERS AS OPIOID RECEPTOR ANTAGONISTS LILLY CO ELI (US) 2008-05-21 EP disclosed
US-20060217372-A1 Diaryl ethers as opioid receptor antagonist ELI LILLY AND COMPANY 2006-09-28 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 (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 ALDH1A1 2083/4885PDE4B 3667/4885OPRM1 1/4885
US-20080255152-A1 DIARYL ETHERS AS OPIOID RECEPTOR ANTAGONISTS OPRM1, OPRD1, OPRL1 ALDH1A1 2104/4885PDE4B 3671/4885OPRM1 1/4885
US-20060217372-A1 Diaryl ethers as opioid receptor antagonist OPRM1, OPRL1, OPRD1 ALDH1A1 2133/4885PDE4B 3800/4885OPRM1 1/4885

“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.