SCHEMBL9548621

SCHEMBL9548621

CC(=O)OC[C@@]1(C#N)O[C@@H](n2cnc3c(=O)[nH]cnc32)C[C@@H]1O

nearest known ligand 0.45

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.45
LMNA P02545 1/20 0.45
ALB P02768 1/20 0.45
MAPK1 P28482 1/20 0.45
TYMP P19971 2/20 0.42
ADORA3 P0DMS8 4/20 0.41
GSK3A P49840 2/20 0.39
RPS6KA3 P51812 2/20 0.39
MAPK14 Q16539 2/20 0.39
P2RX3 P56373 1/20 0.38
STING1 Q86WV6 3/20 0.37
HPRT1 P00492 2/20 0.37

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
SCHEMBL9548628 1.00 ALDH1A1 (0.45) ALDH1A1LMNAALBMAPK1TYMP
SCHEMBL9548613 0.86 ALDH1A1 (0.53) ALDH1A1LMNAALBMAPK1TYMP
SCHEMBL9548617 0.86 ALDH1A1 (0.53) ALDH1A1LMNAALBMAPK1TYMP
SCHEMBL9548803 0.86 ALDH1A1 (0.41) ALDH1A1LMNAALBMAPK1TYMP
SCHEMBL9548593 0.85 AHCY (0.44) ADORA3
SCHEMBL9548589 0.85 AHCY (0.44) ADORA3
SCHEMBL9548620 0.83 HINT1 (0.42) LMNA
SCHEMBL9548612 0.83 HINT1 (0.42) LMNA
SCHEMBL7211702 0.78 ALDH1A1 (0.53) ALDH1A1LMNAALBMAPK1TYMP
SCHEMBL9548750 0.76 ALDH1A1 (0.56) ALDH1A1LMNAALBMAPK1TYMP

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-5192749-A Viricide, AIDS SYNTEX (U.S.A.) INC. (US) 1993-03-09 US disclosed