SCHEMBL11303

SCHEMBL11303

O=[N+]([O-])c1ccc(OCCC(F)(F)F)cc1

nearest known ligand 0.54

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 6/20 0.52
DRD2 P14416 1/20 0.51
DRD4 P21917 1/20 0.51
DRD3 P35462 1/20 0.51
MAPT P10636 3/20 0.50
ALDH1A1 P00352 2/20 0.50
GAA P10253 1/20 0.50
PTGS2 P35354 2/20 0.49
LTA4H P09960 1/20 0.49
PTGS1 P23219 1/20 0.49
HRH3 Q9Y5N1 1/20 0.49
LMNA P02545 1/20 0.47
HSPB1 P04792 1/20 0.47
KDM4E B2RXH2 1/20 0.47
TDP1 Q9NUW8 1/20 0.47

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
SCHEMBL2567883 0.92 DRD2 (0.54) KCNH2DRD2DRD4DRD3MAPT
SCHEMBL21677886 0.87 MAPT (0.51) KCNH2DRD2DRD4DRD3MAPT
SCHEMBL6228523 0.83 MAPT (0.65) KCNH2DRD2DRD4DRD3MAPT
SCHEMBL2561735 0.83 MAPT (0.54) KCNH2DRD2DRD4DRD3MAPT
SCHEMBL745595 0.82 HSPB1 (0.50) KCNH2DRD2DRD4DRD3MAPT
SCHEMBL9570575 0.81 DRD2 (0.65) KCNH2DRD2DRD4DRD3MAPT
SCHEMBL12274410 0.80 KCNH2 (0.60) KCNH2DRD2DRD4DRD3MAPT
SCHEMBL6485811 0.80 MAPT (0.51) KCNH2DRD2DRD4DRD3MAPT
SCHEMBL5390369 0.80 HRH3 (0.69) KCNH2DRD2DRD4DRD3MAPT
SCHEMBL10554981 0.80 HRH3 (0.69) KCNH2DRD2DRD4DRD3MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-114423753-A Heterobicyclic amides as CD38 inhibitors 里邦医疗公司 2022-04-29 CN disclosed
EP-2488493-B1 SPIRO-CONDENSED CYCLOHEXANE DERIVATIVES AS HSL INHIBITORS USEFUL FOR THE TREATMENT OF DIABETES HOFFMANN LA ROCHE (CH) 2015-04-15 EP disclosed
EP-2430023-B1 AZACYCLIC SPIRODERIVATIVES AS HSL INHIBITORS HOFFMANN LA ROCHE (CH) 2013-12-11 EP disclosed
US-8440710-B2 HSL inhibitors useful in the treatment of diabetes HOFFMANN-LA ROCHE INC. (US) 2013-05-14 US disclosed
US-8329904-B2 Azacyclic derivatives HOFFMANN-LA ROCHE INC. (US) 2012-12-11 US disclosed
EP-2488493-A1 SPIRO-CONDENSED CYCLOHEXANE DERIVATIVES AS HSL INHIBITORS USEFUL FOR THE TREATMENT OF DIABETES F. Hoffmann-La Roche AG (CH) 2012-08-22 EP disclosed
EP-2430023-A1 AZACYCLIC SPIRODERIVATIVES AS HSL INHIBITORS F. Hoffmann-La Roche AG (CH) 2012-03-21 EP disclosed
EP-2382218-A1 DELTA-5-DESATURASE INHIBITORS Takeda Pharmaceutical Company Limited (JP) 2011-11-02 EP disclosed
US-20110092512-A1 NEW HSL INHIBITORS USEFUL IN THE TREATMENT OF DIABETES F. HOFFMANN-LA ROCHE AG (CH) 2011-04-21 US disclosed
WO-2011045292-A1 SPIRO-CONDENSED CYCLOHEXANE DERIVATIVES AS HSL INHIBITORS USEFUL FOR THE TREATMENT OF DIABETES F. HOFFMANN-LA ROCHE AG (CH) 2011-04-21 WO disclosed
WO-2010130665-A1 AZACYCLIC SPIRODERIVATIVES AS HSL INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2010-11-18 WO disclosed
US-20100292212-A1 NEW AZACYCLIC DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2010-11-18 US disclosed
WO-2010087467-A1 DELTA-5-DESATURASE INHIBITORS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-08-05 WO disclosed
US-20100190747-A1 Fused ring compound and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-07-29 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 (3 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-20100190747-A1 Fused ring compound and use thereof CYP46A1, LTB4R2, PTGES KCNH2 2927/4885DRD2 4328/4885DRD4 4119/4885
US-20100292212-A1 NEW AZACYCLIC DERIVATIVES GPR119, LDLR, LPL KCNH2 2798/4885DRD2 3735/4885DRD4 3898/4885
US-20110092512-A1 NEW HSL INHIBITORS USEFUL IN THE TREATMENT OF DIABETES LPL, MGLL, LIPE KCNH2 3813/4885DRD2 4577/4885DRD4 4512/4885

“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.