SCHEMBL3051661

SCHEMBL3051661

CC(C)CC(NCCOc1ccc(-c2ccc3[nH]cnc3c2)cc1)OC(=O)C(F)(F)F

nearest known ligand 0.36

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
HTT P42858 2/20 0.36
P2RY14 Q15391 2/20 0.35
NOD2 Q9HC29 1/20 0.34
NOD1 Q9Y239 1/20 0.34
HRH3 Q9Y5N1 3/20 0.34
AAK1 Q2M2I8 2/20 0.33
ADRB1 P08588 2/20 0.33
ADRB3 P13945 2/20 0.33
NAMPT P43490 1/20 0.33
SLC6A2 P23975 1/20 0.32
SLC6A4 P31645 1/20 0.32
SLC6A3 Q01959 1/20 0.32
KDM4E B2RXH2 1/20 0.32
MEN1 O00255 1/20 0.32
GAA P10253 1/20 0.32
KMT2A Q03164 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
RARB P10826 1/20 0.31
SCN9A Q15858 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
SCHEMBL3047551 0.92 HDAC1 (0.36) HTTNOD2NOD1KDM4EGAA
SCHEMBL3047194 0.87 HTT (0.35) HTTAAK1NAMPTMEN1KMT2A
Trifluoroacetic Acid SCHEMBL3051658 0.80 HTT (0.42) HTTP2RY14NOD2NOD1ADRB1
SCHEMBL1875538 0.80 HTT (0.34) HTTP2RY14MEN1KMT2A
SCHEMBL3037465 0.76 POLB (0.33) HTTP2RY14
SCHEMBL3051311 0.74 QPCT (0.37) P2RY14KMT2A
SCHEMBL3051555 0.73 QPCT (0.38) HTTNAMPTSMN1; SMN2
Trifluoroacetic Acid SCHEMBL3047546 0.73 HTT (0.40) HTTNAMPTKDM4EGAASMN1; SMN2
SCHEMBL3041969 0.72 QPCT (0.37) NAMPTGAA
SCHEMBL3038470 0.71 EPHB4 (0.35) NOD1

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 HTT 1472/4885P2RY14 374/4885NOD2 937/4885

“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.