SCHEMBL3338423

SCHEMBL3338423

CC1(C)CCC(N(CCOc2ccc(-c3cccc(C#N)c3)cc2)C(=O)O)CC1

nearest known ligand 0.46

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
HRH2 P25021 1/20 0.46
HRH1 P35367 1/20 0.46
MMP2 P08253 6/20 0.45
MMP3 P08254 2/20 0.45
MCHR1 Q99705 4/20 0.40
PGR P06401 1/20 0.39
PPARG P37231 1/20 0.39
PPARA Q07869 1/20 0.39
FFAR4 Q5NUL3 1/20 0.38
BACE1 P56817 1/20 0.38
XDH P47989 1/20 0.38
SLC22A12 Q96S37 1/20 0.38
GPR88 Q9GZN0 1/20 0.38
MMP12 P39900 1/20 0.37
MMP13 P45452 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
SCHEMBL1785222 0.88 HRH2 (0.43) HRH2HRH1MMP2MMP3MCHR1
SCHEMBL15634006 0.81 KIF11 (0.41) MCHR1
SCHEMBL3338354 0.81 FFAR4 (0.35) MCHR1PPARGPPARAFFAR4
SCHEMBL3973671 0.79 HRH2 (0.44) HRH2HRH1MMP2MMP3MCHR1
SCHEMBL15633618 0.78 CPT1A (0.36) FFAR4
SCHEMBL15633889 0.78 CPT2 (0.41) MCHR1PPARAFFAR4
SCHEMBL3368490 0.78 ALDH1A1 (0.45) MCHR1
SCHEMBL15633601 0.74 ABL1 (0.42)
SCHEMBL3341978 0.73 CA1 (0.40)
SCHEMBL12607437 0.72 CYP1A2 (0.39)

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-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-20140100255-A1 Novel Compounds As Antagonists Or Inverse Agonists At Opioid Receptors GLAXOSMITHKLINE LLC (US) 2014-04-10 US disclosed
US-8633175-B2 Compounds as antagonists or inverse agonists at opioid receptors GLAXOSMITHKLINE LLC (US) 2014-01-21 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
EP-2054383-A2 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS SmithKline Beecham Corporation (US) 2009-05-06 EP 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-20100113512-A1 METHOD OF TREATMENT USING NOVEL ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS OPRL1, OPRD1, OPRK1 HRH2 366/4885HRH1 518/4885MMP2 4224/4885
US-20140323487-A1 Novel Compounds As Antagonists Or Inverse Agonists At Opioid Receptors OPRL1, OPRM1, OPRK1 HRH2 416/4885HRH1 437/4885MMP2 4413/4885
US-20140100255-A1 Novel Compounds As Antagonists Or Inverse Agonists At Opioid Receptors OPRL1, OPRM1, OPRK1 HRH2 416/4885HRH1 437/4885MMP2 4413/4885

“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.