SCHEMBL4389700

SCHEMBL4389700

O=[N+]([O-])CCc1cccc(Oc2ccccn2)c1

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TLR4 O00206 3/20 0.55
TLR2 O60603 3/20 0.55
MGLL Q99685 1/20 0.42
FFAR4 Q5NUL3 1/20 0.41
BRS3 P32247 1/20 0.39
GRM5 P41594 1/20 0.39
PIN1 Q13526 1/20 0.39
HTR1A P08908 1/20 0.38
MAP4K4 O95819 1/20 0.37
ALDH1A1 P00352 2/20 0.37
LOXL2 Q9Y4K0 1/20 0.37
IP6K1 Q92551 1/20 0.36
IP6K3 Q96PC2 1/20 0.36
IP6K2 Q9UHH9 1/20 0.36
GAA P10253 1/20 0.36
KDM4E B2RXH2 1/20 0.36
LMNA P02545 1/20 0.36
HPGD P15428 1/20 0.36
TSHR P16473 1/20 0.36
ALOX12 P18054 1/20 0.36

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
SCHEMBL511153 0.85 TLR4 (0.46) TLR4TLR2PIN1GAALMNA
SCHEMBL510093 0.82 FFAR1 (0.49) TLR4TLR2MGLLALDH1A1KDM4E
SCHEMBL510591 0.81 TLR4 (0.58) TLR4TLR2HTR1AALDH1A1KDM4E
SCHEMBL6202444 0.79 TAAR1 (0.53) TLR4TLR2MGLLFFAR4GRM5
SCHEMBL510654 0.79 HSPB1 (0.43) TLR4TLR2PIN1KDM4E
SCHEMBL9048874 0.78 TLR4 (0.45) TLR4TLR2MGLLFFAR4BRS3
SCHEMBL5310795 0.76 TLR4 (0.51) TLR4TLR2MGLLFFAR4BRS3
SCHEMBL23293741 0.76 TLR4 (0.61) TLR4TLR2FFAR4PIN1ALDH1A1
SCHEMBL510153 0.76 CYP4F2 (0.60) TLR4TLR2MGLL
SCHEMBL30098485 0.76 TLR4 (0.61) TLR4TLR2FFAR4PIN1ALDH1A1

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-8507530-B2 Pyridine derivatives substituted by heterocyclic ring and phosphonoamino group, and anti-fungal agent containing same EISAI R&D MANAGEMENT CO., LTD. (JP) 2013-08-13 US disclosed
US-20090082403-A1 PYRIDINE DERIVATIVES SUBSTITUTED BY HETEROCYCLIC RING AND PHOSPHONOAMINO GROUP, AND ANTI-FUNGAL AGENT CONTAINING SAME EISAI R&D MANAGEMENT CO., LTD. (JP) 2009-03-26 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-20090082403-A1 PYRIDINE DERIVATIVES SUBSTITUTED BY HETEROCYCLIC RING AND PHOSPHONOAMINO GROUP, AND ANTI-FUNGAL AGENT CONTAINING SAME ERG28, H1-2, H1-3 TLR4 3167/4885TLR2 1674/4885MGLL 4553/4885

“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.