Sugi Predict

Sugi Predict / Compounds / SCHEMBL85193

SCHEMBL85193

SCHEMBL85193

Cc1cc([N+](=O)[O-])ccc1N1CCCOC1=O

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 6/20 0.45
▸ TDP1 Q9NUW8 3/20 0.45
▸ CYP3A4 P08684 3/20 0.45
▸ L3MBTL1 Q9Y468 1/20 0.44
▸ TSHR P16473 2/20 0.44
▸ LMNA P02545 5/20 0.43
▸ POLB P06746 1/20 0.42
▸ APEX1 P27695 1/20 0.42
▸ CASP6 P55212 1/20 0.42
▸ CTDSP1 Q9GZU7 1/20 0.42
▸ GAA P10253 1/20 0.42
▸ SMN1; SMN2 Q16637 3/20 0.41
▸ HTT P42858 3/20 0.41
▸ RAB9A P51151 3/20 0.41
▸ MAPT P10636 2/20 0.41
▸ NPC1 O15118 1/20 0.41
▸ MEN1 O00255 1/20 0.41
▸ CYP1A2 P05177 1/20 0.41
▸ CYP2C9 P11712 1/20 0.41
▸ NFKB1 P19838 1/20 0.41

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
SCHEMBL4459556 0.96 L3MBTL1 (0.46) ALDH1A1TDP1CYP3A4L3MBTL1TSHR
SCHEMBL5375868 0.92 ALDH1A1 (0.47) ALDH1A1TDP1CYP3A4L3MBTL1TSHR
SCHEMBL4508548 0.84 MAPT (0.48) ALDH1A1CYP3A4LMNAGAASMN1; SMN2
SCHEMBL4013521 0.81 CYP3A4 (0.46) ALDH1A1TDP1CYP3A4L3MBTL1TSHR
SCHEMBL8306548 0.80 ALDH1A1 (0.43) ALDH1A1L3MBTL1LMNAPOLBHTT
SCHEMBL24105032 0.80 TDP1 (0.55) ALDH1A1TDP1CYP3A4L3MBTL1TSHR
SCHEMBL30168136 0.80 TDP1 (0.55) ALDH1A1TDP1CYP3A4L3MBTL1TSHR
SCHEMBL76885 0.79 ALDH1A1 (0.51) ALDH1A1L3MBTL1LMNAPOLBGAA
SCHEMBL19308381 0.78 CRHR1 (0.37) ALDH1A1CYP3A4LMNASMN1; SMN2HTT
SCHEMBL85584 0.78 TDP1 (0.53) ALDH1A1TDP1CYP3A4L3MBTL1TSHR

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 36 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-2006032342-A2 CARBONYL COMPOUND-CONTAINING DRUG AND THE USE THEREOF MERCK PATENT GMBH (DE) 2006-03-30 — — WO disclosed
US-20050277628-A1 Substituted thiophene carboxamides BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-12-15 — — US disclosed
WO-2005111029-A1 NOVEL SUBSTITUTED THIOPHENECARBOXAMIDES, THEIR PRODUCTION AND THEIR USE AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-11-24 — — 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
WO-2004035039-A1 HETEROCYCLIC AMIDES AND THEIR USE IN TREATING THROMBOEMBOLIC DISEASES AND TUMORS MERCK PATENT GMBH (DE) 2004-04-29 — — WO 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 (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-20100256131-A1 CARBONYL COMPOUNDS F2, F11, PDHX ALDH1A1 268/4885TDP1 940/4885CYP3A4 1172/4885
US-20050277628-A1 Substituted thiophene carboxamides OTC, SLC22A8, DDC ALDH1A1 910/4885TDP1 390/4885CYP3A4 766/4885
US-20040087582-A1 Phenyl derivatives F2, F11, SERPINC1 ALDH1A1 489/4885TDP1 230/4885CYP3A4 474/4885

“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.