SCHEMBL4618489

SCHEMBL4618489

O=[N+]([O-])c1ccc(-c2cc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)on2)cc1

nearest known ligand 0.48

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
AKR1C3 P42330 2/20 0.48
AKR1C2 P52895 2/20 0.48
CXCR1 P25024 1/20 0.47
S1PR1 P21453 5/20 0.47
S1PR3 Q99500 4/20 0.47
NPC1 O15118 5/20 0.46
RAB9A P51151 5/20 0.46
PTGS2 P35354 2/20 0.44
CASP3 P42574 1/20 0.43
SENP8 Q96LD8 1/20 0.43
SENP7 Q9BQF6 1/20 0.43
SENP6 Q9GZR1 1/20 0.43
PSD A5PKW4 1/20 0.41
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
PAX8 Q06710 1/20 0.40

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
SCHEMBL4618310 0.83 NPC1 (0.53) S1PR1S1PR3NPC1RAB9APTGS2
SCHEMBL4617666 0.83 PTGS2 (0.54) S1PR1S1PR3NPC1RAB9APTGS2
SCHEMBL17084384 0.83 NPC1 (0.67) CXCR1NPC1RAB9APTGS2CASP3
SCHEMBL28689579 0.83 NPC1 (0.67) CXCR1NPC1RAB9APTGS2CASP3
SCHEMBL4618874 0.82 S1PR1 (0.52) S1PR1S1PR3NPC1RAB9APTGS2
SCHEMBL3103302 0.82 S1PR1 (0.64) AKR1C3AKR1C2S1PR1S1PR3NPC1
SCHEMBL4619710 0.81 S1PR1 (0.49) CXCR1S1PR1S1PR3NPC1RAB9A
SCHEMBL4617389 0.80 S1PR1 (0.48) S1PR1S1PR3NPC1RAB9APTGS2
SCHEMBL13991227 0.78 NPC1 (0.59) AKR1C3AKR1C2S1PR1S1PR3NPC1
SCHEMBL3100603 0.78 S1PR1 (0.52) CXCR1S1PR1S1PR3NPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080306124-A1 Polycyclic Oxadiazoles or I Soxazoles and Their Use as Sip Receptor Ligands NOVARTIS AG (CH) 2008-12-11 US disclosed
US-20080306124-A1 Polycyclic Oxadiazoles or I Soxazoles and Their Use as Sip Receptor Ligands NOVARTIS AG (CH) 2008-12-11 US disclosed
EP-1893591-A1 POLYCYCLIC OXADIAZOLES OR I SOXAZOLES AND THEIR USE AS SlP RECEPTOR LIGANDS Novartis AG (CH) 2008-03-05 EP disclosed
WO-2006131336-A1 POLYCYCLIC OXADIAZOLES OR I SOXAZOLES AND THEIR USE AS SlP RECEPTOR LIGANDS NOVARTIS AG (CH) 2006-12-14 WO 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-20080306124-A1 Polycyclic Oxadiazoles or I Soxazoles and Their Use as Sip Receptor Ligands SOX18, SIGMAR1, SUCNR1 AKR1C3 2402/4885AKR1C2 2774/4885CXCR1 207/4885

“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.