SCHEMBL461060

SCHEMBL461060

O=C(N[C@H](CN1CCCC1)c1ccccc1)C1(c2ccc3[nH]ncc3c2)CC1

nearest known ligand 0.53

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ROCK2 O75116 13/20 0.53
ROCK1 Q13464 9/20 0.53
CYP3A4 P08684 4/20 0.41
TRPV1 Q8NER1 2/20 0.41
CCR2 P41597 1/20 0.41
GRIN2B Q13224 3/20 0.39
CYP2D6 P10635 1/20 0.39
SLC6A2 P23975 1/20 0.39
SLC6A4 P31645 1/20 0.39
SLC6A3 Q01959 1/20 0.39

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
SCHEMBL461061 1.00 ROCK2 (0.53) ROCK2ROCK1CYP3A4TRPV1CCR2
SCHEMBL459835 0.84 ROCK2 (0.39) ROCK2ROCK1TRPV1
SCHEMBL459836 0.84 ROCK2 (0.39) ROCK2ROCK1TRPV1
SCHEMBL434527 0.82 ROCK2 (0.41) ROCK2ROCK1
SCHEMBL10083742 0.82 ROCK2 (0.41) ROCK2ROCK1
SCHEMBL15385522 0.82 TRPV1 (0.40) ROCK2ROCK1TRPV1
SCHEMBL459306 0.82 ROCK2 (0.40) ROCK2ROCK1
SCHEMBL10083028 0.82 ROCK2 (0.40) ROCK2ROCK1
SCHEMBL433687 0.82 TRPV1 (0.40) ROCK2ROCK1TRPV1
SCHEMBL433254 0.82 MAPK1 (0.42) ROCK2ROCK1

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
US-9303027-B2 Kappa opioid receptor agonists DR. REDDY'S LABORATORIES LTD. (IN) 2016-04-05 US claimed
US-20130303525-A1 KAPPA OPIOID RECEPTOR AGONISTS DR. REDDY'S LABORATORIES, INC. (US) 2013-11-14 US claimed
US-9303027-B2 Kappa opioid receptor agonists DR. REDDY'S LABORATORIES LTD. (IN) 2016-04-05 US disclosed
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
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 ROCK2 1728/4885ROCK1 1088/4885CYP3A4 770/4885

“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.