SCHEMBL17040119

SCHEMBL17040119

CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC)C(=O)Nc1ccc(COc2ccc(I)cc2)cc1

nearest known ligand 0.58

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ HDAC8 Q9BY41 2/20 0.57
▸ CTSK P43235 4/20 0.53
▸ CTSS P25774 2/20 0.53
▸ LTA4H P09960 3/20 0.53
▸ NPC1 O15118 2/20 0.52
▸ RAB9A P51151 2/20 0.52
▸ SMN1; SMN2 Q16637 2/20 0.52
▸ MEN1 O00255 2/20 0.51
▸ KMT2A Q03164 2/20 0.51
▸ LMNA P02545 1/20 0.51
▸ ALDH1A1 P00352 1/20 0.49
▸ CTSL P07711 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
SCHEMBL17040115 0.89 HDAC8 (0.55) HDAC8CTSKCTSSLTA4HNPC1
SCHEMBL17040117 0.85 HDAC8 (0.52) HDAC8CTSKCTSSLTA4HNPC1
SCHEMBL15062444 0.85 MEN1 (0.65) CTSKMEN1KMT2ALMNA
SCHEMBL17040010 0.84 MEN1 (0.45) HDAC8CTSKMEN1KMT2ALMNA
SCHEMBL17040116 0.83 MEN1 (0.56) HDAC8CTSKMEN1KMT2ALMNA
SCHEMBL17040014 0.81 SIRT2 (0.46) HDAC8CTSKSMN1; SMN2MEN1KMT2A
SCHEMBL17040009 0.81 SIRT2 (0.45) HDAC8CTSKMEN1KMT2ALMNA
SCHEMBL17040118 0.80 SIRT2 (0.55) HDAC8CTSKCTSSMEN1KMT2A
SCHEMBL17040013 0.79 SIRT2 (0.55) HDAC8CTSKCTSSMEN1KMT2A
SCHEMBL17556931 0.75 HDAC8 (0.67) HDAC8CTSKCTSSALDH1A1CTSL

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
WO-2015123783-A1 CATHEPSIN B-TARGETING PROBES THUNDER BAY REGIONAL RESEARCH INSTITUTE (CA) 2015-08-27 — — WO disclosed
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