SCHEMBL434349

SCHEMBL434349

O=C(N[C@H](CN1CC[C@@H](O)C1)c1ccccc1)C1(c2cnc3ccccc3c2)CC1

nearest known ligand 0.44

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 1/20 0.44
ITGB7 P26010 1/20 0.44
OPRK1 P41145 7/20 0.42
OPRM1 P35372 2/20 0.42
OPRD1 P41143 2/20 0.42
CYP2D6 P10635 3/20 0.40
CNR1 P21554 1/20 0.40
CNR2 P34972 1/20 0.40

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
SCHEMBL15385502 1.00 ITGA4 (0.44) ITGA4ITGB7OPRK1OPRM1OPRD1
Hydrochloric Acid SCHEMBL434724 0.99 ITGA4 (0.44) ITGA4ITGB7OPRK1OPRM1OPRD1
SCHEMBL433725 0.93 ITGA4 (0.47) ITGA4ITGB7CNR1CNR2
SCHEMBL433726 0.93 ITGA4 (0.47) ITGA4ITGB7CNR1CNR2
SCHEMBL434432 0.91 ITGA4 (0.44) ITGA4ITGB7CNR1CNR2
SCHEMBL435949 0.91 ITGA4 (0.44) ITGA4ITGB7CNR1CNR2
SCHEMBL10083317 0.87 ITGA4 (0.48) ITGA4ITGB7CNR2
SCHEMBL10083019 0.87 ITGA4 (0.48) ITGA4ITGB7CNR2
SCHEMBL432555 0.86 OPRK1 (0.43) OPRK1OPRM1OPRD1CYP2D6
Hydrochloric Acid SCHEMBL434712 0.86 ITGA4 (0.47) ITGA4ITGB7CNR2

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 10 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-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
WO-2012012410-A2 KAPPA OPIOID RECEPTOR AGONISTS DR. REDDY'S LABORATORIES LTD. (IN) 2012-01-26 WO 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 ITGA4 3111/4885ITGB7 2825/4885OPRK1 1/4885

“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.