Sugi Predict

Sugi Predict / Compounds / SCHEMBL9004989

SCHEMBL9004989

SCHEMBL9004989

CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccncc1)NC(=O)OCc1cccnc1

nearest known ligand 0.56

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 6/20 0.56
▸ BACE1 P56817 7/20 0.49
▸ KLK5 Q9Y337 2/20 0.49
▸ SYK P43405 1/20 0.46
▸ ATM Q13315 1/20 0.46
▸ REN P00797 1/20 0.46

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
SCHEMBL7311171 0.97 CYP3A4 (0.59) CYP3A4BACE1KLK5SYKATM
SCHEMBL7565435 0.97 CYP3A4 (0.59) CYP3A4BACE1KLK5SYKATM
SCHEMBL7305834 0.97 CYP3A4 (0.59) CYP3A4BACE1KLK5SYKATM
SCHEMBL9086032 0.92 CYP3A4 (0.54) CYP3A4BACE1KLK5SYKATM
SCHEMBL9005101 0.90 CYP3A4 (0.51) CYP3A4KLK5SYKATMREN
SCHEMBL7357618 0.90 CYP3A4 (0.64) CYP3A4
SCHEMBL7303011 0.89 CYP3A4 (0.63) CYP3A4
SCHEMBL7305488 0.89 CYP3A4 (0.63) CYP3A4
SCHEMBL7569915 0.89 CYP3A4 (0.63) CYP3A4
SCHEMBL9005118 0.88 CYP3A4 (0.49) CYP3A4KLK5

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
US-5541321-A Process for the preparation of a substituted diaminoalcohol ABBOTT LABORATORIES (US) 1996-07-30 — — US disclosed
US-5541320-A Process for the preparation of a substituted diaminoalcohol ABBOT LABORATORIES (US) 1996-07-30 — — US disclosed
US-5436339-A Process for the preparation of a substituted diaminoalcohol ABBOTT LABORATORIES (US) 1995-07-25 — — US disclosed