SCHEMBL4763182

SCHEMBL4763182

O=C(NC(Cc1ccccc1)C(=O)N([C@H]1CCCNCC1=O)S(=O)(=O)c1ccccn1)c1ccc2ccccc2n1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CTSK P43235 9/20 0.45
CTSL P07711 8/20 0.45
CTSS P25774 7/20 0.45
CTSB P07858 5/20 0.45
CYP3A4 P08684 3/20 0.36
LMNA P02545 2/20 0.36
USP2 O75604 1/20 0.36
CYP2D6 P10635 1/20 0.36
ALDH1A1 P00352 1/20 0.36
TP53 P04637 1/20 0.36
HIF1A Q16665 1/20 0.36
TDP1 Q9NUW8 1/20 0.36
CCR1 P32246 1/20 0.36
SCN9A Q15858 1/20 0.35
CCKBR P32239 1/20 0.35
ABCC3 O15438 1/20 0.34
ABCC4 O15439 1/20 0.34
CACNA1F O60840 1/20 0.34
ABCB11 O95342 1/20 0.34
ABCB1 P08183 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
SCHEMBL4765600 0.90 CTSK (0.54) CTSKCTSLCTSSCTSB
SCHEMBL4770318 0.87 CTSL (0.47) CTSKCTSLCTSSCTSBCCKBR
SCHEMBL4765723 0.86 CTSS (0.45) CTSKCTSLCTSSCTSB
SCHEMBL5971256 0.85 CTSK (0.55) CTSKCTSLCTSSCTSB
SCHEMBL4896763 0.82 CTSL (0.56) CTSKCTSLCTSSCTSBCCKBR
SCHEMBL4763062 0.81 GRN (0.47) CTSKCTSLCTSSCTSBCCR1
SCHEMBL4771026 0.81 CTSL (0.49) CTSKCTSLCTSSCTSB
SCHEMBL6586781 0.81 HTR1A (0.42) CTSKCTSLCTSSCTSBALDH1A1
SCHEMBL4770472 0.79 CTSK (0.42) CTSKCTSLCTSSCTSB
SCHEMBL4765041 0.78 CTSK (0.43) CTSKCTSLCTSSCTSB

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
EP-1320370-A4 METHOD OF TREATMENT SMITHKLINE BEECHAM CORP (US) 2008-10-22 EP disclosed
EP-1320370-A1 METHOD OF TREATMENT SmithKline Beecham Corporation (US) 2003-06-25 EP disclosed
WO-2002017924-A1 METHOD OF TREATMENT SMITHKLINE BEECHAM CORPORATION (GB) 2002-03-07 WO disclosed