Sugi Predict

Sugi Predict / Compounds / SCHEMBL8552323

SCHEMBL8552323

SCHEMBL8552323

CC(C)(C)OC(=O)N(CCc1ccc(OCCC2Oc3ccccc3N(Cc3ccc(C(=O)O)cc3)C2=O)cc1)C(=N)N

nearest known ligand 0.41

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ TSHR P16473 1/20 0.41
▸ PPARG P37231 17/20 0.40
▸ ALDH1A1 P00352 1/20 0.39
▸ SMN1; SMN2 Q16637 1/20 0.39
▸ SIRT2 Q8IXJ6 1/20 0.38
▸ SIRT1 Q96EB6 1/20 0.38

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
SCHEMBL8554310 0.81 TSHR (0.48) TSHRPPARGALDH1A1SMN1; SMN2
SCHEMBL8554476 0.81 TSHR (0.46) TSHRPPARGALDH1A1SMN1; SMN2
SCHEMBL8552329 0.81 TSHR (0.42) TSHRPPARGALDH1A1SMN1; SMN2SIRT2
SCHEMBL7468173 0.79 PPARG (0.41) PPARG
SCHEMBL8554097 0.76 ALDH1A1 (0.45) TSHRPPARGALDH1A1SMN1; SMN2SIRT2
SCHEMBL8605054 0.75 TSHR (0.43) TSHRPPARGALDH1A1SMN1; SMN2
SCHEMBL8603793 0.74 ALDH1A1 (0.45) TSHRPPARGALDH1A1SMN1; SMN2
SCHEMBL8553942 0.74 TSHR (0.46) TSHRPPARGALDH1A1SMN1; SMN2
SCHEMBL7468178 0.73 PPARG (0.42) PPARG
SCHEMBL8557727 0.73 GSK3B (0.47) TSHRPPARGALDH1A1SMN1; SMN2SIRT2

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-0869949-A1 BENZOXAZINE ANTIMICROBIAL AGENTS ORTHO PHARMACEUTICAL CORPORATION (US) 1998-10-14 — — EP disclosed
WO-1997017333-A1 BENZOXAZINE ANTIMICROBIAL AGENTS ORTHO PHARMACEUTICAL CORPORATION (US) 1997-05-15 — — WO disclosed