Sugi Predict

Sugi Predict / Compounds / SCHEMBL3047731

SCHEMBL3047731

SCHEMBL3047731

CCCCCN(CCCCC)c1ccc(C#N)c([N+](=O)[O-])c1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ VCAM1 P19320 3/20 0.48
▸ MAPT P10636 4/20 0.42
▸ CYP3A4 P08684 2/20 0.42
▸ MAPK1 P28482 2/20 0.42
▸ SLC16A3 O15427 2/20 0.40
▸ SLC16A1 P53985 2/20 0.40
▸ TDP1 Q9NUW8 3/20 0.40
▸ TSHR P16473 2/20 0.40
▸ ALDH1A1 P00352 1/20 0.40
▸ GRIA1 P42261 2/20 0.37
▸ GRIA2 P42262 2/20 0.37
▸ GRIA3 P42263 2/20 0.37
▸ GRIA4 P48058 2/20 0.37
▸ GRM6 O15303 1/20 0.37
▸ CYP1A2 P05177 1/20 0.37
▸ ALOX15 P16050 1/20 0.37
▸ POLB P06746 1/20 0.36
▸ CYP2C9 P11712 1/20 0.36
▸ HPGD P15428 1/20 0.36
▸ APEX1 P27695 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
SCHEMBL3057818 0.94 VCAM1 (0.47) VCAM1MAPTCYP3A4MAPK1SLC16A3
SCHEMBL3053986 0.91 MAPT (0.50) VCAM1MAPTCYP3A4MAPK1SLC16A3
SCHEMBL3054662 0.91 VCAM1 (0.51) VCAM1MAPTCYP3A4MAPK1TDP1
SCHEMBL3051050 0.87 MAPT (0.50) VCAM1MAPTTDP1ALDH1A1GRIA1
SCHEMBL5692170 0.86 MAPT (0.43) VCAM1MAPTCYP3A4MAPK1SLC16A3
SCHEMBL3050952 0.85 MAPT (0.46) VCAM1MAPTCYP3A4MAPK1SLC16A3
SCHEMBL3045411 0.83 MAPT (0.44) VCAM1MAPTCYP3A4MAPK1SLC16A3
SCHEMBL5693130 0.83 AR (0.38) VCAM1MAPTCYP3A4MAPK1TDP1
SCHEMBL3058351 0.83 VCAM1 (0.44) VCAM1MAPTCYP3A4MAPK1TDP1
SCHEMBL5693116 0.81 AR (0.40) VCAM1MAPTCYP3A4MAPK1TDP1

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 VCAM1 2795/4885MAPT 10/4885CYP3A4 3707/4885
US-20060148893-A1 Chemical compounds NR3C2, NR5A1, NR3C1 VCAM1 1229/4885MAPT 1877/4885CYP3A4 180/4885

“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.