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Sugi Predict / Compounds / SCHEMBL5708644

SCHEMBL5708644

SCHEMBL5708644

Cc1ccc(C)c(C2CC(C(F)(F)F)=NN2c2ccc(S(N)(=O)=O)cc2)c1.NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1

nearest known ligand 0.56

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ PTGS1 P23219 7/20 0.56
▸ PTGS2 P35354 7/20 0.56
▸ CA2 P00918 2/20 0.48

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
SCHEMBL5708641 0.92 PTGS1 (0.61) PTGS1PTGS2
SCHEMBL5708635 0.88 PTGS2 (0.69) PTGS1PTGS2CA2
SCHEMBL5857939 0.84 PTGS1 (0.64) PTGS1PTGS2
SCHEMBL5856418 0.82 PTGS2 (0.69) PTGS1PTGS2CA2
SCHEMBL5857642 0.81 PTGS1 (0.63) PTGS1PTGS2
SCHEMBL5856588 0.81 PTGS1 (0.72) PTGS1PTGS2
SCHEMBL5857487 0.80 PTGS1 (0.70) PTGS1PTGS2CA2
SCHEMBL5856620 0.80 PTGS1 (0.73) PTGS1PTGS2
SCHEMBL5856792 0.77 PTGS1 (0.63) PTGS1PTGS2
SCHEMBL5857924 0.76 PTGS1 (0.64) PTGS1PTGS2CA2

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
EP-1718618-A1 PYRAZOLINE DERIVATIVES USEFUL FOR THE TREATMENT OF CANCER Laboratorios del Dr. Esteve S.A. (ES) 2006-11-08 — — EP disclosed
WO-2005077910-A1 PYRAZOLINE DERIVATIVES USEFUL FOR THE TREATMENT OF CANCER LABORATORIOS DEL DR. ESTEVE S.A. (ES) 2005-08-25 — — WO disclosed