Sugi Predict

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SCHEMBL3853929

SCHEMBL3853929

CCCN(C)C(=O)c1cc(C=C(F)F)cc(C(=O)OCC)c1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CA12 O43570 3/20 0.40
▸ CA1 P00915 3/20 0.40
▸ CA2 P00918 3/20 0.40
▸ CA7 P43166 3/20 0.40
▸ CA9 Q16790 3/20 0.40
▸ CA14 Q9ULX7 3/20 0.40
▸ CYP2C19 P33261 2/20 0.36
▸ CYP2C9 P11712 1/20 0.36
▸ ESR1 P03372 4/20 0.35
▸ PTPN11 Q06124 1/20 0.34
▸ PDK2 Q15119 1/20 0.34
▸ NPC1 O15118 2/20 0.34
▸ ESR2 Q92731 1/20 0.34
▸ MAPT P10636 1/20 0.34
▸ RAB9A P51151 1/20 0.34
▸ CYP1A2 P05177 2/20 0.33
▸ CYP2D6 P10635 1/20 0.33
▸ NPSR1 Q6W5P4 1/20 0.33
▸ DRD2 P14416 1/20 0.33
▸ DRD3 P35462 1/20 0.33

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
SCHEMBL3854418 0.87 CA12 (0.51) CA12CA1CA2CA7CA9
SCHEMBL3854890 0.87 CA12 (0.51) CA12CA1CA2CA7CA9
SCHEMBL3853082 0.86 CA12 (0.43) CA12CA1CA2CA7CA9
SCHEMBL5188070 0.84 CYP2C19 (0.42) CA12CA1CA2CA7CA9
SCHEMBL3852676 0.84 PDK2 (0.37) CA12CA2CA9PDK2RAB9A
SCHEMBL3859499 0.81 CA12 (0.46) CA12CA1CA2CA7CA9
SCHEMBL3854290 0.81 CYP2C19 (0.51) CA12CA1CA2CA7CA9
SCHEMBL3853839 0.81 CA12 (0.43) CA12CA1CA2CA7CA9
SCHEMBL3853537 0.80 MLYCD (0.46) CA12CA1CA2CA7CA9
SCHEMBL3858636 0.80 CA12 (0.42) CA12CA1CA2CA7CA9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7618978-B2 Amides as BACE inhibitors ELI LILLY AND COMPANY (US) 2009-11-17 — — US disclosed
US-7585885-B2 Pyrrolidine derivatives useful as BACE inhibitors ELI LILLY AND COMPANY (US) 2009-09-08 — — US disclosed
US-20070225372-A1 Amides as Bace Inhibitors ELI LILLY AND COMPANY 2007-09-27 — — US disclosed
US-20070213331-A1 PYRROLIDINE DERIVATIVES USEFUL AS BASE INHIBITORS ELI LILLY AND COMPANY 2007-09-13 — — US disclosed
EP-1740575-A2 PYRROLIDINE DERIVATIVES USEFUL AS BACE INHIBITORS ELI LILLY AND COMPANY (US) 2007-01-10 — — EP disclosed
EP-1740573-A1 AMIDES AS BACE INHIBITORS ELI LILLY AND COMPANY (US) 2007-01-10 — — EP disclosed
WO-2005108358-A2 PYRROLIDINE DERIVATIVES USEFUL AS BACE INHIBITORS ELI LILLY AND COMPANY (US) 2005-11-17 — — WO disclosed
WO-2005108391-A1 AMIDES AS BACE INHIBITORS ELI LILLY AND COMPANY (US) 2005-11-17 — — 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 (2 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-20070225372-A1 Amides as Bace Inhibitors BACE2, BACE1, APP CA12 330/4885CA1 63/4885CA2 497/4885
US-20070213331-A1 PYRROLIDINE DERIVATIVES USEFUL AS BASE INHIBITORS BACE1, BACE2, PSEN1 CA12 2516/4885CA1 324/4885CA2 1070/4885

“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.