SCHEMBL3049772

SCHEMBL3049772

CCCN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(C)CC

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AR P10275 9/20 0.44
CYP3A4 P08684 5/20 0.44
MAPK1 P28482 3/20 0.44
TSHR P16473 3/20 0.44
LMNA P02545 2/20 0.44
CYP1A2 P05177 2/20 0.44
CYP2C9 P11712 2/20 0.44
CYP2C19 P33261 2/20 0.44
SMN1; SMN2 Q16637 2/20 0.44
CES2 O00748 1/20 0.44
ABCB11 O95342 1/20 0.44
ALDH1A1 P00352 1/20 0.44
GLA P06280 1/20 0.44
ADORA3 P0DMS8 1/20 0.44
CHRM1 P11229 1/20 0.44
ALOX15 P16050 1/20 0.44
TBXA2R P21731 1/20 0.44
AADAC P22760 1/20 0.44
ADRA1A P35348 1/20 0.44
HTT P42858 1/20 0.44

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
SCHEMBL5692137 0.86 MAPT (0.40) ARCYP3A4MAPK1TSHRLMNA
SCHEMBL5693116 0.84 AR (0.40) ARCYP3A4MAPK1TSHRLMNA
SCHEMBL5692073 0.83 AR (0.41) ARCYP3A4MAPK1TSHRLMNA
SCHEMBL3048348 0.82 MAPT (0.54) CYP3A4MAPK1TSHRLMNACYP1A2
SCHEMBL5692182 0.81 AR (0.36) ARCYP3A4MAPK1TSHRLMNA
SCHEMBL11929282 0.79 AR (0.51) ARCYP3A4MAPK1TSHRLMNA
SCHEMBL3047176 0.78 CYP3A4 (0.56) ARCYP3A4MAPK1TSHRLMNA
SCHEMBL3057864 0.78 VCAM1 (0.36) CYP3A4MAPK1TSHRLMNACYP1A2
SCHEMBL5692034 0.77 AR (0.47) ARCYP3A4MAPK1TSHRLMNA
SCHEMBL3054200 0.76 CYP3A4 (0.61) ARCYP3A4MAPK1TSHRLMNA

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
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

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 AR 3599/4885CYP3A4 3707/4885MAPK1 1024/4885
US-20060148893-A1 Chemical compounds NR3C2, NR5A1, NR3C1 AR 6/4885CYP3A4 180/4885MAPK1 773/4885

“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.