SCHEMBL433094

SCHEMBL433094

N#Cc1cccc([C@@H](CN2CCCC2)NC(=O)C2(c3ccc4oc(=O)[nH]c4c3)CC2)c1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 1/20 0.41
NOS1 P29475 1/20 0.41
NOS2 P35228 1/20 0.41
OPRM1 P35372 1/20 0.35
OPRK1 P41145 1/20 0.35
TRPV1 Q8NER1 2/20 0.35
JAK1 P23458 2/20 0.35
JAK3 P52333 2/20 0.35
GRM5 P41594 1/20 0.35
HTR1A P08908 1/20 0.34
DRD2 P14416 1/20 0.34
ALPG P10696 1/20 0.34
JAK2 O60674 1/20 0.34
TYK2 P29597 1/20 0.34
KCNK3 O14649 1/20 0.33
ROCK2 O75116 2/20 0.33
ROCK1 Q13464 2/20 0.33
CTSC P53634 1/20 0.33
ITGB3 P05106 1/20 0.32
ITGAV P06756 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
SCHEMBL15380780 1.00 NOS3 (0.41) NOS3NOS1NOS2OPRM1OPRK1
SCHEMBL10083367 0.92 MET (0.38) NOS3NOS1NOS2GRM5
SCHEMBL15380757 0.92 MET (0.38) NOS3NOS1NOS2GRM5
SCHEMBL435201 0.89 SMPD1 (0.40) NOS3NOS1NOS2ROCK2ROCK1
SCHEMBL435202 0.89 SMPD1 (0.40) NOS3NOS1NOS2ROCK2ROCK1
SCHEMBL433021 0.88 TRPV1 (0.37) OPRK1TRPV1KCNK3ROCK2ROCK1
SCHEMBL433022 0.88 TRPV1 (0.37) OPRK1TRPV1KCNK3ROCK2ROCK1
SCHEMBL434875 0.88 TRPV1 (0.42) TRPV1JAK3JAK2KCNK3ROCK2
SCHEMBL15385515 0.88 TRPV1 (0.42) TRPV1JAK3JAK2KCNK3ROCK2
SCHEMBL435712 0.88 TRPV1 (0.36) OPRK1TRPV1JAK3HTR1AJAK2

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 9 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
WO-2012012410-A2 KAPPA OPIOID RECEPTOR AGONISTS DR. REDDY'S LABORATORIES LTD. (IN) 2012-01-26 WO 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-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
US-20130303525-A1 KAPPA OPIOID RECEPTOR AGONISTS DR. REDDY'S LABORATORIES, INC. (US) 2013-11-14 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 (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 NOS3 1135/4885NOS1 1523/4885NOS2 1778/4885

“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.