Sugi Predict

Sugi Predict / Compounds / SCHEMBL7728817

SCHEMBL7728817

SCHEMBL7728817

Cc1cc(Cl)ccc1N=C=O.Cc1ccc(Cl)cc1N=C=O.O=C=Nc1cc(C(F)(F)F)cs1.O=C=Nc1ccc(Br)cc1Br.O=C=Nc1ccc(OC(F)(F)F)cc1

nearest known ligand 0.32

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ TRPA1 O75762 1/20 0.32
▸ CYP3A4 P08684 1/20 0.32

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
SCHEMBL8591338 0.93 TRPA1 (0.37) TRPA1CYP3A4
SCHEMBL8702178 0.77 TRPV1 (0.34) CYP3A4
SCHEMBL8674250 0.66 CYP3A4 (0.56) TRPA1CYP3A4
SCHEMBL28151358 0.64 CYP3A4 (0.52) TRPA1CYP3A4
SCHEMBL9826837 0.64 CYP3A4 (0.41) TRPA1CYP3A4
Trifluoromethylbenzene SCHEMBL28152539 0.64 CYP3A4 (0.46) TRPA1CYP3A4
SCHEMBL3974623 0.63 — —
SCHEMBL10968174 0.62 — —
SCHEMBL180952 0.61 TSHR (0.45) TRPA1CYP3A4
SCHEMBL29196735 0.61 TDP1 (0.38) TRPA1CYP3A4

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-1015479-A4 COMBINATORIAL LIBRARIES OF PEPTIDOMIMETIC MACROCYCLES AND PROCESSES THEREFOR LILLY CO ELI (US) 2002-07-24 — — EP disclosed
EP-1015479-A1 COMBINATORIAL LIBRARIES OF PEPTIDOMIMETIC MACROCYCLES AND PROCESSES THEREFOR ELI LILLY AND COMPANY (US) 2000-07-05 — — EP disclosed
WO-1998046631-A1 COMBINATORIAL LIBRARIES OF PEPTIDOMIMETIC MACROCYCLES AND PROCESSES THEREFOR ELI LILLY AND COMPANY (US) 1998-10-22 — — WO disclosed