SCHEMBL13733545

SCHEMBL13733545

CCCCCCCCc1ccc(C(=O)C(C)[N+](=O)[O-])cc1

nearest known ligand 0.56

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
THRA P10827 10/20 0.52
THRB P10828 10/20 0.52
RARB P10826 5/20 0.52
MEN1 O00255 2/20 0.52
KMT2A Q03164 2/20 0.52
ALDH1A1 P00352 1/20 0.52
RARA P10276 1/20 0.52
MAPT P10636 1/20 0.52
MTOR P42345 1/20 0.52
HAO1 Q9UJM8 1/20 0.52
PLK1 P53350 1/20 0.49
PLK3 Q9H4B4 1/20 0.49
PLA2G1B P04054 1/20 0.49
ATG4B Q9Y4P1 1/20 0.49

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
SCHEMBL12044522 0.82 THRA (0.61) THRATHRBRARBMEN1KMT2A
SCHEMBL9668006 0.82 THRA (0.61) THRATHRBRARBMEN1KMT2A
SCHEMBL9667123 0.82 THRA (0.61) THRATHRBRARBMEN1KMT2A
SCHEMBL19130413 0.82 THRA (0.61) THRATHRBRARBMEN1KMT2A
SCHEMBL9667141 0.82 THRA (0.61) THRATHRBRARBMEN1KMT2A
SCHEMBL195471 0.82 THRA (0.61) THRATHRBRARBMEN1KMT2A
SCHEMBL9667265 0.82 THRA (0.61) THRATHRBRARBMEN1KMT2A
SCHEMBL9667335 0.82 THRA (0.61) THRATHRBRARBMEN1KMT2A
SCHEMBL2394801 0.81 THRA (0.56) THRATHRBRARBMEN1KMT2A
SCHEMBL19115372 0.81 THRA (0.56) THRATHRBRARBMEN1KMT2A

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-2702034-A2 PREPARATION OF FINGOLIMOD AND ITS SALTS Dr. Reddy's Laboratories Ltd. (IN) 2014-03-05 EP disclosed
WO-2012146980-A2 PREPARATION OF FINGOLIMOD AND ITS SALTS DR. REDDY'S LABORATORIES LTD. (IN) 2012-11-01 WO disclosed