SCHEMBL7398641

SCHEMBL7398641

NC1=Nc2ccc(CNCCCO)cc2Cc2ccsc21

nearest known ligand 0.38

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 1/20 0.38
POLB P06746 1/20 0.38
NOS3 P29474 3/20 0.36
NOS2 P35228 3/20 0.36
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33
TLR8 Q9NR97 1/20 0.33
TLR7 Q9NYK1 1/20 0.33
NOS1 P29475 2/20 0.32
CHEK1 O14757 1/20 0.31
ALDH1A1 P00352 1/20 0.30
LMNA P02545 1/20 0.30

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
SCHEMBL7398095 0.91 KDM4E (0.38) KDM4EPOLBNOS3NOS2MEN1
SCHEMBL7400302 0.85 CXCR4 (0.34) NOS3NOS2ALDH1A1LMNA
SCHEMBL7594405 0.82 NOS2 (0.44) NOS3NOS2
SCHEMBL7424032 0.79 NOS2 (0.45) NOS3NOS2
Hydrochloric Acid SCHEMBL7398282 0.77 NOS3 (0.43) NOS3NOS2
SCHEMBL7401053 0.73 ALDH1A1 (0.36) NOS3NOS2KMT2AALDH1A1
SCHEMBL7423582 0.73 NOS2 (0.41) NOS3NOS2
SCHEMBL7397393 0.72 NOS3 (0.37) NOS3NOS2ALDH1A1
SCHEMBL7390644 0.70 NOS3 (0.36) POLBNOS3NOS2ALDH1A1
SCHEMBL7594951 0.70 NOS3 (0.39) NOS3NOS2MEN1KMT2ACHEK1

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-2000073312-A1 COMPOUNDS ASTRAZENECA AB (SE) 2000-12-07 WO claimed