SCHEMBL7729166

SCHEMBL7729166

COc1cc(NC(=S)NCC(=O)c2cccc([N+](=O)[O-])c2)ccc1-c1cnco1

nearest known ligand 0.57

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
IMPDH2 P12268 10/20 0.57
AAK1 Q2M2I8 9/20 0.54
IMPDH1 P20839 1/20 0.52
SETD7 Q8WTS6 1/20 0.50
ROCK2 O75116 1/20 0.49
ROCK1 Q13464 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
SCHEMBL4250135 0.86 IMPDH2 (0.73) IMPDH2IMPDH1SETD7
SCHEMBL7208989 0.82 IMPDH2 (0.73) IMPDH2AAK1IMPDH1ROCK2ROCK1
SCHEMBL7080348 0.74 IMPDH2 (0.53) IMPDH2AAK1IMPDH1ROCK2ROCK1
SCHEMBL1474411 0.74 IMPDH2 (1.00) IMPDH2AAK1IMPDH1
SCHEMBL3863160 0.73 IMPDH2 (0.60) IMPDH2AAK1IMPDH1
SCHEMBL30292051 0.73 IMPDH2 (0.60) IMPDH2AAK1IMPDH1
SCHEMBL12749604 0.73 IMPDH2 (0.80) IMPDH2AAK1IMPDH1
SCHEMBL5010235 0.73 IMPDH2 (0.63) IMPDH2AAK1IMPDH1
SCHEMBL6170235 0.73 IMPDH2 (0.81) IMPDH2AAK1IMPDH1ROCK2ROCK1
SCHEMBL7724586 0.72 AAK1 (0.65) IMPDH2AAK1IMPDH1

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-6399773-B1 AUTOIMMUNE DISEASE; TRANSPLANTING ORGANS BRISTOL-MYERS SQUIBB CO. 2002-06-04 US disclosed