SCHEMBL4253442

SCHEMBL4253442

CC(C)CCC(C[N+](=O)[O-])C(=O)OCc1ccccc1

nearest known ligand 0.51

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
CPA1 P15085 4/20 0.51
CTSL P07711 4/20 0.44
CTSB P07858 4/20 0.44
ALDH1A1 P00352 1/20 0.44
HSD17B10 Q99714 1/20 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
SCHEMBL19853044 0.82 CPA1 (0.52) CPA1ALDH1A1
SCHEMBL19852996 0.80 CPA1 (0.50) CPA1CTSLCTSBALDH1A1
SCHEMBL1410076 0.78 CPA1 (0.49) CPA1
SCHEMBL18764229 0.78 CPA1 (0.49) CPA1
SCHEMBL11640449 0.76 ALDH1A1 (0.55) CTSBALDH1A1
SCHEMBL19618993 0.75 ALDH1A1 (0.53) CTSLCTSBALDH1A1
SCHEMBL15445430 0.75 SLC15A1 (0.49) CPA1ALDH1A1
SCHEMBL11639539 0.74 ALDH1A1 (0.51) CTSBALDH1A1
SCHEMBL1974104 0.74 SLC15A1 (0.45) CPA1CTSLCTSBALDH1A1
SCHEMBL7644552 0.73 ALDH1A1 (0.54) CTSBALDH1A1

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-2054375-A2 PROCESS OF PREPARING A GAMMA-AMINO ACID Merck Generics (UK) Limited (GB) 2009-05-06 EP disclosed
WO-2008007145-A2 PROCESS OF PREPARING A GAMMA-AMINO ACID GENERICS [UK] LIMITED (GB) 2008-01-17 WO disclosed