Sugi Predict

Sugi Predict / Compounds / SCHEMBL3876646

SCHEMBL3876646

SCHEMBL3876646

Cc1csc(-c2cc(C(=O)CCCO[Si](C)(C)C(C)(C)C)nn2-c2ccc(F)cc2)c1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CHRNA7 P36544 3/20 0.38
▸ PTGS2 P35354 5/20 0.37
▸ PTGS1 P23219 1/20 0.37
▸ KMT2A Q03164 3/20 0.36
▸ MEN1 O00255 2/20 0.36
▸ FABP3 P05413 2/20 0.35
▸ FABP4 P15090 1/20 0.35
▸ ATM Q13315 1/20 0.34
▸ CNR1 P21554 1/20 0.34
▸ CNR2 P34972 1/20 0.34
▸ CA1 P00915 1/20 0.33
▸ CA2 P00918 1/20 0.33
▸ CA9 Q16790 1/20 0.33
▸ PPP1CA P62136 1/20 0.33
▸ ALDH1A1 P00352 1/20 0.33
▸ LMNA P02545 1/20 0.33
▸ HPGD P15428 1/20 0.33
▸ HTT P42858 1/20 0.33
▸ MAPK14 Q16539 1/20 0.33
▸ DDR2 Q16832 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
SCHEMBL3866166 0.94 PTGS2 (0.38) CHRNA7PTGS2PTGS1KMT2AMEN1
SCHEMBL3865539 0.91 CHRNA7 (0.41) CHRNA7PTGS2PTGS1FABP3CNR1
SCHEMBL3864475 0.91 CHRNA7 (0.41) CHRNA7PTGS2PTGS1PPP1CA
SCHEMBL3871118 0.91 SMPD1 (0.39) CHRNA7PTGS2PTGS1FABP3FABP4
SCHEMBL5150756 0.91 PTGS2 (0.41) PTGS2PTGS1KMT2AMEN1FABP3
SCHEMBL3865601 0.90 PTGS2 (0.47) CHRNA7PTGS2PTGS1FABP3FABP4
SCHEMBL3876637 0.80 CHRNA7 (0.46) CHRNA7PTGS2PTGS1KMT2AMEN1
SCHEMBL3867347 0.77 FABP3 (0.34) FABP3FABP4
SCHEMBL3865153 0.76 PTGS2 (0.56) CHRNA7PTGS2KMT2AMEN1ATM
SCHEMBL3866161 0.75 PTGS2 (0.45) CHRNA7PTGS2PTGS1FABP4CA9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090005350-A1 CYCLOOXYGENASE-2 SELECTIVE INHIBITORS, COMPOSITIONS AND METHODS OF USE NITROMED, INC. (US) 2009-01-01 — — US disclosed
US-7442802-B2 Cyclooxygenase-2 selective inhibitors, compositions and methods of use NITROMED, INC. (US) 2008-10-28 — — US disclosed
US-20060194861-A1 Cyclooxygenase-2 selective inhibitors, compositions and methods of use NITROMED, INC. (US) 2006-08-31 — — US disclosed
US-7087630-B2 Cyclooxygenase 2 selective inhibitors, compositions and methods of use NITROMED, INC. (US) 2006-08-08 — — US disclosed
US-20040053985-A1 Cyclooxygenase-2 selective inhibitors, compositions and methods of use NITROMED, INC. 2004-03-18 — — 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 (3 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-20040053985-A1 Cyclooxygenase-2 selective inhibitors, compositions and methods of use PTGS2, PTGIS, PTGES2 CHRNA7 4626/4885PTGS2 1/4885PTGS1 4/4885
US-20060194861-A1 Cyclooxygenase-2 selective inhibitors, compositions and methods of use PTGS2, PTGIS, PTGES2 CHRNA7 4626/4885PTGS2 1/4885PTGS1 4/4885
US-20090005350-A1 CYCLOOXYGENASE-2 SELECTIVE INHIBITORS, COMPOSITIONS AND METHODS OF USE PTGS2, PTGIS, PTGES2 CHRNA7 4626/4885PTGS2 1/4885PTGS1 4/4885

“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.