SCHEMBL10102222

SCHEMBL10102222

CC(=NOCc1ccc([N+](=O)[O-])cc1)c1cc(O)c(C)cc1[C@H]1CC[C@@](C)(CO)CC1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 2/20 0.44
SMN1; SMN2 Q16637 5/20 0.36
NPC1 O15118 4/20 0.36
RAB9A P51151 3/20 0.35
KLF5 Q13887 1/20 0.35
TLR3 O15455 1/20 0.34
KMT2A Q03164 3/20 0.33
MEN1 O00255 2/20 0.33
HSP90AA1 P07900 1/20 0.33
MAPT P10636 3/20 0.33
IDO1 P14902 2/20 0.33
GAA P10253 1/20 0.33
PKM P14618 1/20 0.33
NPSR1 Q6W5P4 2/20 0.32
HTT P42858 1/20 0.32
POLB P06746 1/20 0.32
MAOB P27338 2/20 0.32
MAOA P21397 1/20 0.32
ALDH1A1 P00352 3/20 0.32
NFKB1 P19838 1/20 0.32

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
SCHEMBL10102217 1.00 S1PR1 (0.44) S1PR1SMN1; SMN2NPC1RAB9AKLF5
SCHEMBL15255527 0.90 S1PR1 (0.43) S1PR1SMN1; SMN2NPC1RAB9AKLF5
SCHEMBL15255529 0.90 S1PR1 (0.43) S1PR1SMN1; SMN2NPC1RAB9AKLF5
SCHEMBL4788079 0.90 S1PR1 (0.43) S1PR1SMN1; SMN2NPC1RAB9AKLF5
SCHEMBL10101780 0.89 POLB (0.34) S1PR1MAPTGAAPOLB
SCHEMBL10101781 0.89 POLB (0.34) S1PR1MAPTGAAPOLB
SCHEMBL10102200 0.88 HSP90AA1 (0.46) S1PR1SMN1; SMN2NPC1RAB9AKLF5
SCHEMBL10101782 0.82
SCHEMBL10101783 0.82
SCHEMBL10102236 0.81 NR3C1 (0.32)

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8536157-B2 Non-steroidal compounds THE UNIVERSITY OF MELBOURNE (AU) 2013-09-17 US disclosed
US-20120046255-A1 NON-STEROIDAL COMPOUNDS THE UNIVERSITY OF MELBOURNE of ROYAL PARADE PARKVILLE (AU) 2012-02-23 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20120046255-A1 NON-STEROIDAL COMPOUNDS PTGES2, PTGES, PTGES3 S1PR1 909/4885SMN1; SMN2 3060/4885NPC1 357/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.