SCHEMBL11599716

SCHEMBL11599716

O=C(c1ccccc1Cl)c1c(-c2ccccc2)c2ccccc2[s+]1[O-]

nearest known ligand 0.43

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.40
FABP3 P05413 1/20 0.38
FABP4 P15090 1/20 0.38
FABP5 Q01469 1/20 0.38
CES2 O00748 1/20 0.38
CES1 P23141 1/20 0.38
RORB Q92753 7/20 0.37
ERCC5 P28715 1/20 0.37
FEN1 P39748 1/20 0.37
MAP2 P11137 1/20 0.36
RORC P51449 3/20 0.36
RECQL P46063 1/20 0.35
POLB P06746 1/20 0.35
KMT2A Q03164 3/20 0.35
SMO Q99835 1/20 0.35
MEN1 O00255 1/20 0.34

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
SCHEMBL11599360 0.76 AKR1C3 (0.41) ALDH1A1POLBKMT2AMEN1
SCHEMBL11599769 0.68 HTT (0.34) ALDH1A1RECQLPOLBKMT2AMEN1
SCHEMBL50416 0.66 CES2 (0.71) ALDH1A1CES2CES1RORBERCC5
SCHEMBL29399311 0.66 CES2 (0.71) ALDH1A1CES2CES1RORBERCC5
SCHEMBL30153497 0.65 CDC25B (0.67) ALDH1A1CES2CES1RORBKMT2A
SCHEMBL11106514 0.65 CDC25B (0.67) ALDH1A1CES2CES1RORBKMT2A
SCHEMBL3444846 0.64 CES2 (0.68) ALDH1A1CES2CES1RORBERCC5
SCHEMBL29434816 0.63 KMT2A (0.65) ALDH1A1CES2CES1ERCC5FEN1
SCHEMBL49873 0.63 KMT2A (0.65) ALDH1A1CES2CES1ERCC5FEN1
SCHEMBL7528413 0.62 FABP3 (0.68) ALDH1A1FABP3FABP4FABP5CES2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4075227-A NONSTEROIDAL ELI LILLY AND COMPANY (US) 1978-02-21 US disclosed