SCHEMBL3699226

SCHEMBL3699226

COC1C(=O)N(C)CCc2ccccc21

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
XIAP P98170 1/20 0.52
PSEN1 P49768 1/20 0.46
PSEN2 P49810 1/20 0.46
APH1B Q8WW43 1/20 0.46
NCSTN Q92542 1/20 0.46
APH1A Q96BI3 1/20 0.46
PSENEN Q9NZ42 1/20 0.46
BRD4 O60885 2/20 0.44
KDM4E B2RXH2 1/20 0.44
ALDH1A1 P00352 1/20 0.44
POLB P06746 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
PRCP P42785 1/20 0.43
CYP3A4 P08684 1/20 0.41
CYP2D6 P10635 1/20 0.41
HIF1A Q16665 1/20 0.41
DRD1 P21728 1/20 0.40
SRD5A1 P18405 2/20 0.39
CHRNA7 P36544 1/20 0.37
SIGMAR1 Q99720 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
SCHEMBL14115515 0.79 BRD4 (0.55) XIAPPSEN1PSEN2APH1BNCSTN
SCHEMBL13502658 0.79 BRD4 (0.55) XIAPPSEN1PSEN2APH1BNCSTN
SCHEMBL4122465 0.78 XIAP (0.54) XIAPPSEN1PSEN2APH1BNCSTN
SCHEMBL4122057 0.78 XIAP (0.54) XIAPPSEN1PSEN2APH1BNCSTN
SCHEMBL4126331 0.78 XIAP (0.54) XIAPPSEN1PSEN2APH1BNCSTN
Hydrochloric Acid SCHEMBL4114257 0.76 XIAP (0.53) XIAPPSEN1PSEN2APH1BNCSTN
SCHEMBL8212470 0.75 CHRNA7 (0.49) PRCPCYP3A4CYP2D6HIF1ACHRNA7
SCHEMBL3976186 0.75 CHRNA7 (0.43) KDM4EALDH1A1POLBSMN1; SMN2CYP3A4
SCHEMBL4705630 0.73 XIAP (0.56) XIAPPSEN1PSEN2APH1BNCSTN
SCHEMBL17457429 0.71 GID4 (0.44) PRCP

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 7 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-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-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-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 XIAP 2871/4885PSEN1 4397/4885PSEN2 4628/4885
US-20080255152-A1 DIARYL ETHERS AS OPIOID RECEPTOR ANTAGONISTS OPRM1, OPRD1, OPRL1 XIAP 2850/4885PSEN1 4351/4885PSEN2 4606/4885
US-20060217372-A1 Diaryl ethers as opioid receptor antagonist OPRM1, OPRL1, OPRD1 XIAP 2962/4885PSEN1 4348/4885PSEN2 4564/4885

“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.