SCHEMBL4539753

SCHEMBL4539753

O=C(NCC1CCN(S(=O)(=O)c2ccccc2Cl)C1)C12CC3CC(CC(C3)C1)C2

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC3 O15379 1/20 0.49
HDAC4 P56524 1/20 0.49
HDAC1 Q13547 1/20 0.49
HDAC7 Q8WUI4 1/20 0.49
HDAC2 Q92769 1/20 0.49
HDAC10 Q969S8 1/20 0.49
HDAC11 Q96DB2 1/20 0.49
HDAC8 Q9BY41 1/20 0.49
HDAC6 Q9UBN7 1/20 0.49
HDAC9 Q9UKV0 1/20 0.49
HDAC5 Q9UQL6 1/20 0.49
FAAH O00519 5/20 0.47
EPHX2 P34913 2/20 0.46
HPGD P15428 1/20 0.46
P2RX7 Q99572 1/20 0.43
ALDH1A1 P00352 2/20 0.42
LMNA P02545 1/20 0.41
GAA P10253 1/20 0.41
HTR2A P28223 1/20 0.41
HTR2C P28335 1/20 0.41

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
SCHEMBL4538127 0.95 CCR1 (0.46) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL4542824 0.95 HDAC3 (0.52) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL4537989 0.93 P2RX7 (0.46) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL8049830 0.90 HSD11B1 (0.49)
SCHEMBL4541325 0.90 HDAC3 (0.50) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL4537384 0.88 P2RX7 (0.45) EPHX2P2RX7ALDH1A1ACLY
SCHEMBL4533110 0.88 HPGD (0.46) EPHX2HPGDP2RX7ALDH1A1LMNA
SCHEMBL8064823 0.88 HPGD (0.46) EPHX2HPGDP2RX7ALDH1A1LMNA
SCHEMBL4537182 0.86 EPHX2 (0.58) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL4539749 0.86 HSD11B1 (0.45) HPGDALDH1A1LMNAGAAHTR2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2009070497-A1 SEH AND 11 β-HSD1 INHIBITORS AND THEIR USE SMITHKLINE BEECHAM CORPORATION (US) 2009-06-04 WO claimed
WO-2009070497-A1 SEH AND 11 β-HSD1 INHIBITORS AND THEIR USE SMITHKLINE BEECHAM CORPORATION (US) 2009-06-04 WO disclosed
WO-2009070497-A1 SEH AND 11 β-HSD1 INHIBITORS AND THEIR USE SMITHKLINE BEECHAM CORPORATION (US) 2009-06-04 WO disclosed