SCHEMBL3046313

SCHEMBL3046313

O=[N+]([O-])c1ccc(N(CCO)CC2CC2)cc1C(F)(F)F

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.44
TSHR P16473 2/20 0.44
TDP1 Q9NUW8 1/20 0.44
CNR2 P34972 3/20 0.44
AR P10275 11/20 0.42
SIRT6 Q8N6T7 1/20 0.39
TMEM97 Q5BJF2 1/20 0.39
CYP3A4 P08684 2/20 0.39
CES2 O00748 1/20 0.39
ABCB11 O95342 1/20 0.39
LMNA P02545 1/20 0.39
CYP1A2 P05177 1/20 0.39
GLA P06280 1/20 0.39
ADORA3 P0DMS8 1/20 0.39
CHRM1 P11229 1/20 0.39
CYP2C9 P11712 1/20 0.39
ALOX15 P16050 1/20 0.39
TBXA2R P21731 1/20 0.39
AADAC P22760 1/20 0.39
MAPK1 P28482 1/20 0.39

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
SCHEMBL3058238 0.93 CNR2 (0.43) ALDH1A1TSHRTDP1CNR2AR
SCHEMBL3057299 0.88 CNR2 (0.57) ALDH1A1TSHRTDP1CNR2AR
SCHEMBL11872742 0.83 TSHR (0.48) ALDH1A1TSHRTDP1ARSIRT6
SCHEMBL13029961 0.81 CNR2 (0.46) ALDH1A1CNR2ARSIRT6TMEM97
SCHEMBL3047682 0.80 AR (0.43) ALDH1A1TSHRCNR2ARSIRT6
Trifluoroacetic Acid SCHEMBL3416057 0.78 KCNJ1 (0.43) ALDH1A1CNR2ARSIRT6TMEM97
SCHEMBL12972572 0.76 ALDH1A1 (0.47) ALDH1A1TSHRTDP1ARSIRT6
SCHEMBL13029686 0.76 CNR2 (0.43) CNR2ARCNR1
SCHEMBL3051201 0.76 AR (0.51) CNR2ARPGRCNR1
SCHEMBL3059980 0.73 CNR2 (0.43) ALDH1A1TSHRTDP1CNR2SIRT6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20060148893-A1 Chemical compounds SMITHKLINE BEECHAM CORPORATION 2006-07-06 US claimed
US-20100222434-A1 PHARMACEUTICAL COMPOSITION FOR INHIBITING AMYLOID-BETA PROTEIN ACCUMULATION SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2010-09-02 US disclosed
EP-2210603-A1 PHARMACEUTICAL COMPOSITION FOR INHIBITING THE ACCUMULATION OF AMYLOID- B PROTEIN Sumitomo Chemical Company, Limited (JP) 2010-07-28 EP disclosed
US-20060148893-A1 Chemical compounds SMITHKLINE BEECHAM CORPORATION 2006-07-06 US disclosed
EP-1654221-A2 ANILINE DERIVATIVED ANDROGEN-, GLUCOCORTICOID-, MINERALCORTICOID- AND PROGESTERONE- RECEPTOR MODULATORS SMITHKLINE BEECHAM CORPORATION (US) 2006-05-10 EP disclosed
WO-2005000795-A2 ANILINE DERIVATIVED ANDROGEN-, GLUCOCORTICOID-, MINERALCORTICOID- AND PROGESTERONE- RECEPTOR MODULATORS SMITHKLINE BEECHAM CORPORATION (US) 2005-01-06 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 (2 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-20100222434-A1 PHARMACEUTICAL COMPOSITION FOR INHIBITING AMYLOID-BETA PROTEIN ACCUMULATION APP, PSEN1, BACE1 ALDH1A1 3472/4885TSHR 4649/4885TDP1 1843/4885
US-20060148893-A1 Chemical compounds NR3C2, NR5A1, NR3C1 ALDH1A1 824/4885TSHR 381/4885TDP1 4707/4885

“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.