Sugi Predict

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Acetone

Acetone

SCHEMBL7095608

CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.CCCCCCC(CCCCCC)(CCCCCC)C(=O)C(CCCCCC)(CCCCCC)CCCCCC

nearest known ligand 0.52

Full drug profile on Sugi Atlas →

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ CES2 O00748 4/20 0.52
▸ GGPS1 O95749 6/20 0.45
▸ FDPS P14324 8/20 0.43
▸ EPHX1 P07099 2/20 0.43
▸ CES1 P23141 2/20 0.42

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
Acetone SCHEMBL3264802 1.00 CES2 (0.52) CES2GGPS1FDPSEPHX1CES1
SCHEMBL28626290 0.95 CES2 (0.52) CES2GGPS1FDPSEPHX1CES1
SCHEMBL8595299 0.95 CES2 (0.56) CES2GGPS1FDPSEPHX1CES1
SCHEMBL6682242 0.95 CES2 (0.56) CES2GGPS1FDPSEPHX1CES1
Acetone SCHEMBL10601124 0.86 CES2 (0.47) CES2GGPS1FDPSEPHX1CES1
Acetone SCHEMBL5983365 0.86 CES2 (0.47) CES2GGPS1FDPSEPHX1CES1
SCHEMBL4361811 0.83 CES2 (0.48) CES2GGPS1FDPSEPHX1CES1
SCHEMBL7105885 0.83 CES2 (0.48) CES2GGPS1FDPSEPHX1CES1
SCHEMBL5027714 0.82 CES2 (0.44) CES2GGPS1FDPSEPHX1
Acetone SCHEMBL3269116 0.80 FAAH (0.55) CES2CES1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-1122668-C Epothilone derivatives and their use as antitumor agents NOVARTIS AG (CH) 2003-10-01 — — CN disclosed
EP-1140944-B1 EPOTHILONE DERIVATIVES AND THEIR USE AS ANTITUMOR AGENTS NOVARTIS AG (CH) 2003-08-27 — — EP disclosed
US-6387927-B1 WATER SOLUBILITY NOVATIS AG (CH) 2002-05-14 — — US disclosed
CN-1332742-A Epothilone derivatives and their use as antitumor agents NOVARTIS AG (CH) 2002-01-23 — — CN disclosed
EP-1140944-A1 EPOTHILONE DERIVATIVES AND THEIR USE AS ANTITUMOR AGENTS Novartis AG (CH) 2001-10-10 — — EP disclosed
WO-2000037473-A1 EPOTHILONE DERIVATIVES AND THEIR USE AS ANTITUMOR AGENTS NOVARTIS AG (CH) 2000-06-29 — — WO disclosed