SCHEMBL12018656

SCHEMBL12018656

O=[N+]([O-])CCc1ccc(O)c(Cl)c1

nearest known ligand 0.50

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CA2 P00918 9/20 0.50
IGF1R P08069 2/20 0.45
ALOX15 P16050 2/20 0.45
CA1 P00915 7/20 0.42
HSD17B10 Q99714 2/20 0.41
CYP1A2 P05177 1/20 0.41
CYP3A4 P08684 1/20 0.41
CYP2D6 P10635 1/20 0.41
CYP2C9 P11712 1/20 0.41
CYP2C19 P33261 1/20 0.41
HSD17B2 P37059 3/20 0.41
TSHR P16473 1/20 0.39
HDAC8 Q9BY41 1/20 0.38

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
SCHEMBL9618618 0.84 ALOX15 (0.55) CA2IGF1RALOX15CA1HSD17B10
SCHEMBL27721246 0.79 MAPT (0.39) IGF1RALOX15HSD17B10CYP3A4CYP2D6
SCHEMBL9773533 0.79 CA2 (0.61) CA2IGF1RALOX15CA1HSD17B10
SCHEMBL13892908 0.78 PKM (0.45) IGF1RALOX15TSHR
SCHEMBL27650080 0.77 LCK (0.63) CA2ALOX15CA1HSD17B10CYP3A4
SCHEMBL15471711 0.76 PNMT (0.39) HSD17B10
SCHEMBL4373378 0.76 TAAR1 (0.61) CYP1A2CYP3A4CYP2C9CYP2C19HSD17B2
SCHEMBL27648819 0.76 ALDH1A1 (0.47) TSHR
SCHEMBL9745836 0.75 IGF1R (0.66) CA2IGF1RALOX15CA1HSD17B10
SCHEMBL17541809 0.74 TSHR (0.46) CYP1A2CYP3A4CYP2C19TSHR

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
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-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-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
EP-1562595-B1 DIARYL ETHERS AS OPIOID RECEPTOR ANTAGONISTS LILLY CO ELI (US) 2008-05-21 EP 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-20080269296-A1 DIARYL ETHERS AS OPIOID RECEPTOR ANTAGONISTS OPRM1, OPRD1, OPRL1 CA2 2723/4885IGF1R 1556/4885ALOX15 2139/4885
US-20080255152-A1 DIARYL ETHERS AS OPIOID RECEPTOR ANTAGONISTS OPRM1, OPRD1, OPRL1 CA2 2686/4885IGF1R 1491/4885ALOX15 2156/4885

“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.