SCHEMBL4449950

SCHEMBL4449950

NC(=O)c1ccc2[nH]c(N3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)nc2c1

nearest known ligand 0.47

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
MGLL Q99685 1/20 0.47
LSS P48449 1/20 0.46
GPR183 P32249 1/20 0.45
SCN9A Q15858 2/20 0.44
ALDH1A1 P00352 1/20 0.44
TSHR P16473 1/20 0.44
CHEK2 O96017 11/20 0.44
CXCR3 P49682 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
SCHEMBL4449954 0.93 CHEK2 (0.52) MGLLCHEK2
SCHEMBL4085619 0.88 CHEK2 (0.53) LSSCHEK2
SCHEMBL4082105 0.86 CHEK2 (0.49) MGLLALDH1A1TSHRCHEK2
SCHEMBL4096008 0.86 MGLL (0.63) MGLLCHEK2
SCHEMBL4091951 0.85 CHEK2 (0.49) GPR183ALDH1A1TSHRCHEK2CXCR3
SCHEMBL4092455 0.84 CHEK2 (0.49) ALDH1A1TSHRCHEK2
SCHEMBL5732762 0.84 TSHR (0.52) ALDH1A1TSHRCHEK2
SCHEMBL4081574 0.84 ITGB3 (0.52) ALDH1A1TSHRCHEK2
SCHEMBL4088439 0.83 HDAC3 (0.48) MGLLCHEK2
SCHEMBL4092960 0.82 HDAC6 (0.43) CHEK2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6589954-B1 Indoles, benzimidazoles and benztriazoles which are substituted at the 5 or 6 position with a substituent comprising an aromatic moiety linked through a piperazine ring to said indole, benzimidazole or benztriazole are useful SCIOS, INC. 2003-07-08 US claimed
US-6340685-B1 ANTIINFLAMMATORY AGENTS SCIOS, INC. 2002-01-22 US claimed
EP-2116245-A2 EGFR kinase inhibitor combinations for treating respiratory and gastrointestinal disorders Boehringer Ingelheim International GmbH (DE) 2009-11-11 EP disclosed
US-20070123516-A1 Method of treating mucus hypersecretion BOEHRINGER INGELHEIM PHARMA GMBH & CO., KG (DE) 2007-05-31 US disclosed
EP-1784224-A2 EGFR KINASE INHIBITOR COMBINATIONS FOR TREATING RESPIRATORY AND GASTROINTESTINAL DISORDERS Boehringer Ingelheim International GmbH (DE) 2007-05-16 EP disclosed
EP-1707205-A2 PHARMACEUTICAL COMPOSITIONS OF ANTICHOLINERGICS AND P38 KINASE INHIBITORS IN THE TREATMENT OF RESPIRATORY DISEASES Boehringer Ingelheim Pharma GmbH & Co. KG (DE) 2006-10-04 EP disclosed
WO-2006015775-A2 EGFR KINASE INHIBITOR COMBINATIONS FOR TREATING RESPIRATORY AND GASTROINTESTINAL DISORDERS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-02-16 WO disclosed
US-20060035893-A1 Pharmaceutical compositions for treatment of respiratory and gastrointestinal disorders BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-02-16 US disclosed
US-20050163726-A1 Pharmaceutical compositions based on novel anticholinergics and p38 kinase inhibitors BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2005-07-28 US disclosed
EP-1534282-A2 PHARMACEUTICAL COMPOSITIONS OF ANTICHOLINERGICS AND P38 KINASE INHIBITORS IN THE TREATMENT OF RESPIRATORY DISEASES Boehringer Ingelheim Pharma GmbH & Co.KG (DE) 2005-06-01 EP disclosed
EP-1496900-A2 NEW PHARMACEUTICAL COMPOSITIONS BASED ON ANTICHOLINERGICS AND P38 KINASE INHIBITORS Boehringer Ingelheim Pharma GmbH & Co.KG (DE) 2005-01-19 EP disclosed
EP-1494645-A2 METHOD OF TREATING MUCUS HYPERSECRETION Boehringer Ingelheim Pharma GmbH & Co.KG (DE) 2005-01-12 EP disclosed
US-20040044020-A1 Pharmaceutical compositions based on novel anticholinergics and p38 kinase inhibitors BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-03-04 US disclosed
WO-2004004725-A2 PHARMACEUTICAL COMPOSITIONS OF ANTICHOLINERGICS AND P38 KINASE INHIBITORS IN THE TREATMENT OF RESPIRATORY DISEASES BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-01-15 WO disclosed
US-20030225089-A1 Pharmaceutical compositions based on anticholinergics and p38 kinase inhibitors BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2003-12-04 US disclosed
US-20030220336-A1 Method of treating mucus hypersecretion BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2003-11-27 US disclosed
WO-2003084539-A2 NEW PHARMACEUTICAL COMPOSITIONS BASED ON ANTICHOLINERGICS AND P38 KINASE INHIBITORS BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2003-10-16 WO disclosed
WO-2003084503-A2 P38 KINASE INHIBITORS FOR TREATING MUCUS HYPERSECRETION_ BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2003-10-16 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 (6 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-20050163726-A1 Pharmaceutical compositions based on novel anticholinergics and p38 kinase inhibitors CHRM3, CHRNB1, CHRM2 MGLL 1752/4885LSS 2907/4885GPR183 222/4885
US-20030225089-A1 Pharmaceutical compositions based on anticholinergics and p38 kinase inhibitors CHRM3, CHRM2, CHRNB1 MGLL 1910/4885LSS 2847/4885GPR183 268/4885
US-20040044020-A1 Pharmaceutical compositions based on novel anticholinergics and p38 kinase inhibitors CHRM3, CHRNB1, CHRM2 MGLL 1752/4885LSS 2907/4885GPR183 222/4885
US-20070123516-A1 Method of treating mucus hypersecretion MUC1, CFTR, MAPKAPK5 MGLL 1619/4885LSS 3278/4885GPR183 229/4885
US-20060035893-A1 Pharmaceutical compositions for treatment of respiratory and gastrointestinal disorders BDKRB2, EDNRB, GRK5 MGLL 1967/4885LSS 1986/4885GPR183 140/4885
US-20030220336-A1 Method of treating mucus hypersecretion MUC1, CFTR, MAPKAPK5 MGLL 1619/4885LSS 3278/4885GPR183 229/4885

“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.