SCHEMBL3046290

SCHEMBL3046290

O=C(ON(CCOc1ccc(-c2ccc3[nH]cnc3c2)cc1)CCc1cccc(F)c1)C(F)(F)F

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
QPCTL Q9NXS2 1/20 0.38
NOD1 Q9Y239 2/20 0.33
GPR34 Q9UPC5 1/20 0.33
FFAR1 O14842 1/20 0.33
GP6 Q9HCN6 1/20 0.33
NR4A2 P43354 1/20 0.33
MAOB P27338 3/20 0.32
HDAC3 O15379 1/20 0.32
HDAC4 P56524 1/20 0.32
HDAC1 Q13547 1/20 0.32
HDAC7 Q8WUI4 1/20 0.32
HDAC2 Q92769 1/20 0.32
HDAC10 Q969S8 1/20 0.32
HDAC11 Q96DB2 1/20 0.32
HDAC8 Q9BY41 1/20 0.32
HDAC6 Q9UBN7 1/20 0.32
HDAC9 Q9UKV0 1/20 0.32
HDAC5 Q9UQL6 1/20 0.32
PARP10 Q53GL7 1/20 0.32
NOD2 Q9HC29 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
SCHEMBL3051307 0.89 QPCTL (0.39) QPCTLNOD1SRCALOX5TEK
Trifluoroacetic Acid SCHEMBL3046284 0.80 TAAR1 (0.41) QPCTLNOD1GPR34FFAR1NR4A2
SCHEMBL3047294 0.79 ESR1 (0.37) HDAC1HDAC2
SCHEMBL3051903 0.74 EPHX2 (0.39) TP53
SCHEMBL3042668 0.73 P2RY14 (0.33) QPCTLNOD1HDAC1HDAC2NOD2
Trifluoroacetic Acid SCHEMBL3051304 0.72 MEN1 (0.44) QPCTLSRC
Hydrochloric Acid SCHEMBL3047142 0.70 QPCTL (0.43) QPCTL
SCHEMBL3045184 0.70 HTT (0.36) TEK
SCHEMBL13136893 0.70 QPCTL (0.53) QPCTL
SCHEMBL3046204 0.69 HTR5A (0.36) TEK

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100222345-A1 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS FOR OPIOID RECEPTORS SMITHKLINE BEECHAM CORPORATION 2010-09-02 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-20100222345-A1 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS FOR OPIOID RECEPTORS OPRL1, OPRM1, OPRK1 QPCTL 1681/4885NOD1 1599/4885GPR34 71/4885

“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.