SCHEMBL968863

SCHEMBL968863

O=C(O)NC1=N[C@@]2(c3cccc(Br)c3)CCOCC2CS1

nearest known ligand 0.34

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.34
USP2 O75604 1/20 0.34
TSHR P16473 1/20 0.34
HSD17B10 Q99714 1/20 0.34
BACE1 P56817 4/20 0.33
LMNA P02545 1/20 0.32
GAA P10253 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
NPSR1 Q6W5P4 1/20 0.31
HDAC1 Q13547 1/20 0.31
GLS O94925 1/20 0.31
BACE2 Q9Y5Z0 1/20 0.30
CHRNA1 P02708 1/20 0.30
CHRNG P07510 1/20 0.30
CHRNB1 P11230 1/20 0.30
CHRNB2 P17787 1/20 0.30
SLC6A2 P23975 1/20 0.30
CHRNB4 P30926 1/20 0.30
SLC6A4 P31645 1/20 0.30
CHRNA3 P32297 1/20 0.30

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
SCHEMBL968545 1.00 ALDH1A1 (0.34) ALDH1A1USP2TSHRHSD17B10BACE1
SCHEMBL970249 0.88 BACE1 (0.36) ALDH1A1USP2TSHRHSD17B10BACE1
SCHEMBL966555 0.86 HCRTR1 (0.37) BACE1
SCHEMBL12851582 0.86 HCRTR1 (0.37) BACE1
SCHEMBL967768 0.86 HCRTR1 (0.37) BACE1
SCHEMBL6878525 0.86 HCRTR1 (0.37) BACE1
SCHEMBL3763144 0.85 BACE1 (0.35) ALDH1A1BACE1GAASMN1; SMN2NPSR1
SCHEMBL18192934 0.85 BACE1 (0.35) ALDH1A1BACE1GAASMN1; SMN2NPSR1
SCHEMBL18192834 0.85 BACE1 (0.35) ALDH1A1BACE1GAASMN1; SMN2NPSR1
SCHEMBL18192921 0.84 BACE1 (0.36) BACE1BACE2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2451793-B1 BACE INHIBITORS LILLY CO ELI (US) 2016-11-02 EP disclosed
US-8278441-B2 BACE inhibitors ELI LILLY AND COMPANY (US) 2012-10-02 US disclosed
US-20110009395-A1 BACE INHIBITORS ELI LILLY AND COMPANY (US) 2011-01-13 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-20110009395-A1 BACE INHIBITORS BACE1, BACE2, APP ALDH1A1 939/4885USP2 1239/4885TSHR 4824/4885

“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.