Sugi Predict

Sugi Predict / Compounds / SCHEMBL85649

SCHEMBL85649

SCHEMBL85649

O=C1CCCCN1c1ccc([N+](=O)[O-])cc1C(F)(F)F

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ POLB P06746 1/20 0.50
▸ APEX1 P27695 1/20 0.50
▸ CASP6 P55212 1/20 0.50
▸ CTDSP1 Q9GZU7 1/20 0.50
▸ TDP1 Q9NUW8 1/20 0.50
▸ GAA P10253 2/20 0.45
▸ KDM4E B2RXH2 2/20 0.45
▸ ALDH1A1 P00352 6/20 0.44
▸ KMT2A Q03164 4/20 0.44
▸ HTT P42858 2/20 0.43
▸ CRHR1 P34998 1/20 0.42
▸ LMNA P02545 2/20 0.42
▸ CYP1A2 P05177 1/20 0.41
▸ CYP3A4 P08684 1/20 0.41
▸ CYP2C9 P11712 1/20 0.41
▸ CYP2C19 P33261 1/20 0.41
▸ NPSR1 Q6W5P4 1/20 0.41
▸ PDE7A Q13946 1/20 0.41
▸ MEN1 O00255 3/20 0.41
▸ SMN1; SMN2 Q16637 2/20 0.40

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
SCHEMBL6140578 0.83 POLB (0.64) POLBAPEX1CASP6CTDSP1TDP1
SCHEMBL16189968 0.83 ALDH1A1 (0.60) POLBAPEX1CASP6CTDSP1TDP1
SCHEMBL85597 0.82 ALDH1A1 (0.59) POLBAPEX1CASP6CTDSP1TDP1
SCHEMBL22465912 0.81 GAA (0.61) POLBGAAALDH1A1KMT2AHTT
SCHEMBL29378218 0.81 GAA (0.61) POLBGAAALDH1A1KMT2AHTT
SCHEMBL12952745 0.80 POLB (0.53) POLBAPEX1CASP6CTDSP1TDP1
SCHEMBL14408303 0.80 POLB (0.53) POLBAPEX1CASP6CTDSP1TDP1
SCHEMBL85584 0.80 TDP1 (0.53) POLBAPEX1CASP6CTDSP1TDP1
SCHEMBL5624620 0.80 SLC6A9 (0.46) POLBAPEX1CASP6CTDSP1TDP1
SCHEMBL77167 0.80 GAA (0.42) POLBGAAKDM4EALDH1A1KMT2A

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 35 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040087582-A1 Phenyl derivatives MERCK PATENT GESELLSCHAFT (DE) 2004-05-06 — — US claimed
EP-1351938-A1 PHENYL DERIVATIVES MERCK PATENT GmbH (DE) 2003-10-15 — — EP claimed
WO-2002057236-A1 PHENYL DERIVATIVES MERCK PATENT GMBH (DE) 2002-07-25 — — WO claimed
US-8129373-B2 Carbonyl compounds MERCK PATENT GMBH (DE) 2012-03-06 — — US disclosed
US-8129373-B2 Carbonyl compounds MERCK PATENT GMBH (DE) 2012-03-06 — — US disclosed
US-7906516-B2 Carbonyl compounds MERCK PATENT GMBH (DE) 2011-03-15 — — US disclosed
US-7906516-B2 Carbonyl compounds MERCK PATENT GMBH (DE) 2011-03-15 — — US disclosed
US-20100256131-A1 CARBONYL COMPOUNDS TSAKLAKIDIS CHRISTOS 2010-10-07 — — US disclosed
US-20100256131-A1 CARBONYL COMPOUNDS TSAKLAKIDIS CHRISTOS 2010-10-07 — — US disclosed
US-7579346-B2 (R)-2-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]4-methylvaleramide, for example; inhibitors of coagulation factor Xa and can be employed for the prophylaxis and/or therapy of thromboembolic diseases and for the treatment of tumors MERCK PATENT GMBH (DE) 2009-08-25 — — US disclosed
US-7579346-B2 (R)-2-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]4-methylvaleramide, for example; inhibitors of coagulation factor Xa and can be employed for the prophylaxis and/or therapy of thromboembolic diseases and for the treatment of tumors MERCK PATENT GMBH (DE) 2009-08-25 — — US disclosed
WO-2006034789-A1 PROLINE DERIVATIVES MERCK PATENT GMBH (DE) 2006-04-06 — — WO disclosed
WO-2006034769-A1 CARBONYL COMPOUNDS USABLE AS COAGULATION FACTOR XA INHIBITORS MERCK PATENT GMBH (DE) 2006-04-06 — — WO disclosed
WO-2006032342-A2 CARBONYL COMPOUND-CONTAINING DRUG AND THE USE THEREOF MERCK PATENT GMBH (DE) 2006-03-30 — — WO disclosed
WO-2004087646-A2 PYRROLIDINO-1,2-DICARBOXY-1-(PHENYLAMIDE)-2-(4-(3-OXO-MORPHOLINO-4-YL)-PHENYLAMIDE) DERIVATIVES AND RELATED COMPOUNDS FOR USE AS INHIBITORS OF COAGULATION FACTOR XA IN THE TREATMENT OF THROMBO-EMBOLIC DISEASES MERCK PATENT GMBH (DE) 2004-10-14 — — WO disclosed
WO-2004087696-A1 PYRAZOLIDINE-1,2-DICARBOXYLDIPHENYLAMIDE DERIVATIVES AS COAGULATION FACTOR XA INHIBITORS FOR THE TREATMENT OF THROMBOSES MERCK PATENT GMBH (DE) 2004-10-14 — — WO disclosed
WO-2004046138-A1 CARBOXAMIDES MERCK PATENT GMBH (DE) 2004-06-03 — — WO disclosed
US-20040087582-A1 Phenyl derivatives MERCK PATENT GESELLSCHAFT (DE) 2004-05-06 — — US disclosed
EP-1351938-A1 PHENYL DERIVATIVES MERCK PATENT GmbH (DE) 2003-10-15 — — EP disclosed
WO-2002057236-A1 PHENYL DERIVATIVES MERCK PATENT GMBH (DE) 2002-07-25 — — 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-20100256131-A1 CARBONYL COMPOUNDS F2, F11, PDHX POLB 2957/4885APEX1 2119/4885CASP6 1774/4885
US-20040087582-A1 Phenyl derivatives F2, F11, SERPINC1 POLB 4221/4885APEX1 3468/4885CASP6 2856/4885

“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.