SCHEMBL3047176

SCHEMBL3047176

CCCCN(CCCC)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 5/20 0.56
MAPK1 P28482 3/20 0.56
MAPT P10636 2/20 0.56
AR P10275 10/20 0.50
TSHR P16473 3/20 0.48
TDP1 Q9NUW8 1/20 0.48
SIRT6 Q8N6T7 1/20 0.44
LMNA P02545 2/20 0.43
CYP1A2 P05177 2/20 0.43
PGR P06401 2/20 0.43
CYP2C9 P11712 2/20 0.43
CYP2C19 P33261 2/20 0.43
SMN1; SMN2 Q16637 2/20 0.43
MEN1 O00255 1/20 0.43
TP53 P04637 1/20 0.43
CYP2D6 P10635 1/20 0.43
ALOX12 P18054 1/20 0.43
NFKB1 P19838 1/20 0.43
RAB9A P51151 1/20 0.43
KMT2A Q03164 1/20 0.43

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
SCHEMBL3054200 0.95 CYP3A4 (0.61) CYP3A4MAPK1MAPTARTSHR
SCHEMBL3055385 0.83 CYP3A4 (0.49) CYP3A4MAPK1MAPTARTSHR
SCHEMBL3050000 0.82 SIRT6 (0.43) CYP3A4MAPK1MAPTARTSHR
SCHEMBL8409225 0.82 AR (0.45) CYP3A4MAPK1MAPTARTSHR
SCHEMBL3060140 0.81 MAPT (0.59) CYP3A4MAPK1MAPTARTSHR
SCHEMBL11872742 0.81 TSHR (0.48) CYP3A4MAPK1MAPTARTSHR
SCHEMBL5692492 0.81 MAPT (0.42) CYP3A4MAPK1MAPTARTSHR
SCHEMBL3057299 0.80 CNR2 (0.57) CYP3A4MAPK1MAPTARTSHR
SCHEMBL5452124 0.79 MAPT (0.60) CYP3A4MAPK1MAPTARTSHR
SCHEMBL3049772 0.78 AR (0.44) CYP3A4MAPK1MAPTARTSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20060148893-A1 Chemical compounds SMITHKLINE BEECHAM CORPORATION 2006-07-06 US claimed
EP-1654221-A2 ANILINE DERIVATIVED ANDROGEN-, GLUCOCORTICOID-, MINERALCORTICOID- AND PROGESTERONE- RECEPTOR MODULATORS SMITHKLINE BEECHAM CORPORATION (US) 2006-05-10 EP claimed
WO-2005000795-A2 ANILINE DERIVATIVED ANDROGEN-, GLUCOCORTICOID-, MINERALCORTICOID- AND PROGESTERONE- RECEPTOR MODULATORS SMITHKLINE BEECHAM CORPORATION (US) 2005-01-06 WO 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 CYP3A4 3707/4885MAPK1 1024/4885MAPT 10/4885
US-20060148893-A1 Chemical compounds NR3C2, NR5A1, NR3C1 CYP3A4 180/4885MAPK1 773/4885MAPT 1877/4885

“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.