SCHEMBL3622846

SCHEMBL3622846

NCCc1ccc2c(c1)OCCO2.O=C(O)[C@H]1C[C@@H](O)CN1c1nc(-n2ccnc2)ns1

nearest known ligand 0.43

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
NOS2 P35228 20/20 0.43
NOS1 P29475 9/20 0.43

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
SCHEMBL3629701 1.00 NOS2 (0.43) NOS2NOS1
SCHEMBL13074332 0.86 NOS2 (0.56) NOS2NOS1
SCHEMBL13037185 0.86 NOS2 (0.56) NOS2NOS1
SCHEMBL5368990 0.86 NOS2 (0.56) NOS2NOS1
SCHEMBL13037181 0.86 NOS2 (0.56) NOS2NOS1
SCHEMBL13037138 0.82 NOS2 (0.59) NOS2NOS1
SCHEMBL13074214 0.82 NOS2 (0.59) NOS2NOS1
SCHEMBL3564868 0.82 GAA (0.36) NOS2NOS1
SCHEMBL3558401 0.82 GAA (0.36) NOS2NOS1
SCHEMBL3563224 0.82 GAA (0.36) NOS2NOS1

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-7825256-B2 Inducible nitric oxide synthase dimerization inhibitors KALYPSYS, INC. (US) 2010-11-02 US disclosed