SCHEMBL462958

SCHEMBL462958

O=C(N[C@H](CN1CCC(O)C1)c1cccc([N+](=O)[O-])c1)C1(c2ccc3oc(=O)[nH]c3c2)CC1

nearest known ligand 0.48

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
OPRK1 P41145 4/20 0.37
CYP2D6 P10635 1/20 0.37
MCHR1 Q99705 3/20 0.35
CCR5 P51681 1/20 0.34
OPRM1 P35372 1/20 0.34
OPRD1 P41143 1/20 0.34
CCR1 P32246 1/20 0.33
EPHX2 P34913 1/20 0.33
KDM4E B2RXH2 1/20 0.32
ALDH1A1 P00352 1/20 0.32
LMNA P02545 1/20 0.32
KCNH2 Q12809 1/20 0.32
MCHR2 Q969V1 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
SCHEMBL462957 1.00 OPRK1 (0.37) OPRK1CYP2D6MCHR1CCR5OPRM1
SCHEMBL463463 0.89 OPRK1 (0.36) OPRK1MCHR1OPRM1OPRD1KCNH2
SCHEMBL463462 0.89 OPRK1 (0.36) OPRK1MCHR1OPRM1OPRD1KCNH2
SCHEMBL15380154 0.89 OPRK1 (0.42) OPRK1CYP2D6OPRM1OPRD1
SCHEMBL15380158 0.89 OPRK1 (0.42) OPRK1CYP2D6OPRM1OPRD1
SCHEMBL10083332 0.89 OPRK1 (0.42) OPRK1CYP2D6OPRM1OPRD1
SCHEMBL460484 0.87 CDC7 (0.39) OPRK1OPRM1OPRD1
SCHEMBL460483 0.87 CDC7 (0.39) OPRK1OPRM1OPRD1
SCHEMBL434121 0.80 KCNH2 (0.37) OPRK1MCHR1OPRM1OPRD1KCNH2
SCHEMBL434120 0.80 KCNH2 (0.37) OPRK1MCHR1OPRM1OPRD1KCNH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9303027-B2 Kappa opioid receptor agonists DR. REDDY'S LABORATORIES LTD. (IN) 2016-04-05 US disclosed
US-20130303525-A1 KAPPA OPIOID RECEPTOR AGONISTS DR. REDDY'S LABORATORIES, INC. (US) 2013-11-14 US disclosed
WO-2012012410-A2 KAPPA OPIOID RECEPTOR AGONISTS DR. REDDY'S LABORATORIES LTD. (IN) 2012-01-26 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 (1 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-20130303525-A1 KAPPA OPIOID RECEPTOR AGONISTS OPRK1, OPRL1, OPRD1 OPRK1 1/4885CYP2D6 697/4885MCHR1 76/4885

“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.