SCHEMBL3044091

SCHEMBL3044091

COc1cc2c(cc1OC)C(OC(=O)C(F)(F)F)C(NCc1ccc(-c3ccc4[nH]cnc4c3)cc1)C2

nearest known ligand 0.39

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
QPCT Q16769 12/20 0.39
ABCB1 P08183 1/20 0.38
LMNA P02545 1/20 0.33
MAPK1 P28482 1/20 0.33
HTT P42858 1/20 0.33
NPSR1 Q6W5P4 1/20 0.33
SLC2A1 P11166 1/20 0.32
HSD11B1 P28845 1/20 0.32
QPCTL Q9NXS2 3/20 0.32
KMT2A Q03164 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.31

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
SCHEMBL3040341 0.90 HSD11B1 (0.34) QPCTHSD11B1QPCTL
SCHEMBL3052845 0.88 QPCT (0.35) QPCTABCB1LMNAMAPK1HTT
SCHEMBL3050325 0.87 HSD11B1 (0.33) QPCTSLC2A1HSD11B1
Trifluoroacetic Acid SCHEMBL3044087 0.81 ABCB1 (0.41) QPCTABCB1SLC2A1KMT2A
SCHEMBL3050607 0.78 HSD11B1 (0.33) QPCTSLC2A1HSD11B1
SCHEMBL3048636 0.76 HSD11B1 (0.33) QPCTHSD11B1
SCHEMBL3043808 0.76 POLB (0.33) QPCTHSD11B1
Trifluoroacetic Acid SCHEMBL3052842 0.75 DRD2 (0.44) ABCB1SLC2A1
SCHEMBL1875561 0.74 HSD11B1 (0.33) QPCTHSD11B1
Hydrochloric Acid SCHEMBL3034632 0.74 ABCB1 (0.34) QPCTABCB1HSD11B1KMT2A

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 QPCT 1796/4885ABCB1 2258/4885LMNA 4551/4885

“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.