SCHEMBL1789112

SCHEMBL1789112

Cc1cc(-c2cccc(C(N)=O)c2)ccc1CNC1CCC(C)(C)CC1

nearest known ligand 0.44

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 2/20 0.44
OPRD1 P41143 2/20 0.44
OPRK1 P41145 2/20 0.44
FAAH O00519 1/20 0.40
TRPA1 O75762 1/20 0.40
EPHX2 P34913 1/20 0.40
FAAH2 Q6GMR7 1/20 0.40
MGLL Q99685 1/20 0.40
HDAC6 Q9UBN7 1/20 0.40
CSF1R P07333 1/20 0.39
FLT1 P17948 1/20 0.39
FLT3 P36888 1/20 0.39
CTSC P53634 1/20 0.39
CCR6 P51684 1/20 0.38
AAK1 Q2M2I8 1/20 0.37
NR3C2 P08235 1/20 0.37
TDP2 O95551 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
Trifluoroacetic Acid SCHEMBL3337465 0.93 DPP4 (0.42) OPRM1OPRD1OPRK1FAAHTRPA1
SCHEMBL12651265 0.88 CTSC (0.47) OPRM1OPRD1OPRK1FAAHTRPA1
SCHEMBL12651077 0.88 OPRM1 (0.44) OPRM1OPRD1OPRK1FAAHTRPA1
Hydrochloric Acid SCHEMBL3339944 0.88 OPRM1 (0.43) OPRM1OPRD1OPRK1FAAHTRPA1
SCHEMBL12651159 0.87 ERN1 (0.43) OPRM1OPRD1OPRK1FAAHTRPA1
SCHEMBL1348474 0.86 OPRM1 (0.56) OPRM1OPRD1OPRK1FAAHTRPA1
Hydrochloric Acid SCHEMBL1789031 0.85 OPRM1 (0.55) OPRM1OPRD1OPRK1FAAHTRPA1
SCHEMBL1788728 0.84 OPRM1 (0.52) OPRM1OPRD1OPRK1FAAHTRPA1
Trifluoroacetic Acid SCHEMBL3340014 0.83 CTSC (0.44) OPRM1OPRD1OPRK1FAAHCTSC
Trifluoroacetic Acid SCHEMBL3339667 0.83 DPP4 (0.42) OPRM1OPRD1OPRK1FAAHTRPA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140323487-A1 Novel Compounds As Antagonists Or Inverse Agonists At Opioid Receptors GLAXOSMITHKLINE LLC 2014-10-30 US disclosed
US-8822518-B2 Compounds as antagonists or inverse agonists of opioid receptors for treatment of addiction GLAXOSMITHKLINE LLC (US) 2014-09-02 US disclosed
US-8633175-B2 Compounds as antagonists or inverse agonists at opioid receptors GLAXOSMITHKLINE LLC (US) 2014-01-21 US disclosed
US-20110124559-A1 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS SMITHKLINE BEECHAM CORPORATION (US) 2011-05-26 US disclosed
US-20110124559-A1 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS SMITHKLINE BEECHAM CORPORATION (US) 2011-05-26 US disclosed
US-20100113512-A1 METHOD OF TREATMENT USING NOVEL ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS IGNAR DIANE MICHELE 2010-05-06 US disclosed
US-20100113512-A1 METHOD OF TREATMENT USING NOVEL ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS IGNAR DIANE MICHELE 2010-05-06 US disclosed
WO-2008021849-A2 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS SMITHKLINE BEECHAM CORPORATION (US) 2008-02-21 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 (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-20110124559-A1 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS OPRL1, OPRM1, OPRK1 OPRM1 2/4885OPRD1 4/4885OPRK1 3/4885
US-20100113512-A1 METHOD OF TREATMENT USING NOVEL ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS OPRL1, OPRD1, OPRK1 OPRM1 4/4885OPRD1 2/4885OPRK1 3/4885
US-20140323487-A1 Novel Compounds As Antagonists Or Inverse Agonists At Opioid Receptors OPRL1, OPRM1, OPRK1 OPRM1 2/4885OPRD1 4/4885OPRK1 3/4885

“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.