SCHEMBL1688068

SCHEMBL1688068

CCNC(CC(=O)O)C(=O)C(C)(C)C

nearest known ligand 0.42

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ PGD P52209 1/20 0.33
▸ SLC22A6 Q4U2R8 1/20 0.31
▸ CA2 P00918 1/20 0.31
▸ CA4 P22748 1/20 0.31
▸ MAPT P10636 1/20 0.30
▸ TDP1 Q9NUW8 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
SCHEMBL13185094 0.84 — —
SCHEMBL14679234 0.82 TDP1 (0.33) TDP1
SCHEMBL22872358 0.81 CTSS (0.31) —
SCHEMBL13127084 0.81 CTSS (0.31) —
SCHEMBL14306752 0.79 MMP3 (0.31) —
SCHEMBL13676317 0.79 MMP3 (0.31) —
SCHEMBL5489086 0.79 CA2 (0.42) CA2CA4TDP1
SCHEMBL11131045 0.79 CA2 (0.42) CA2CA4TDP1
SCHEMBL4519259 0.79 CA2 (0.42) CA2CA4TDP1
SCHEMBL1633687 0.78 MAPT (0.34) PGDSLC22A6CA2CA4MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120283411-A9 METHODS AND COMPOSITIONS FOR THE TREATMENT OF GASTROINTESTINAL DISORDERS IRONWOOD PHARMACEUTICALS, INC. (US) 2012-11-08 — — US disclosed
US-20120088902-A1 METHODS AND COMPOSITIONS FOR THE TREATMENT OF GASTROINTESTINAL DISORDERS IRONWOOD PHARMACEUTICALS, INC. (US) 2012-04-12 — — 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 (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-20120088902-A1 METHODS AND COMPOSITIONS FOR THE TREATMENT OF GASTROINTESTINAL DISORDERS GRPR, GCGR, GIPR PGD 703/4885SLC22A6 1506/4885CA2 1724/4885
US-20120283411-A9 METHODS AND COMPOSITIONS FOR THE TREATMENT OF GASTROINTESTINAL DISORDERS GRPR, GCGR, GIPR PGD 703/4885SLC22A6 1506/4885CA2 1724/4885

“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.

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