SCHEMBL1856452

SCHEMBL1856452

Cn1c(=O)n(CCCC(C)(C)N)c2c(F)cccc21

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TSHR P16473 4/20 0.44
▸ ALDH1A1 P00352 2/20 0.44
▸ NPC1 O15118 1/20 0.44
▸ LMNA P02545 2/20 0.40
▸ KDM4E B2RXH2 1/20 0.40
▸ MAPK1 P28482 1/20 0.40
▸ HTT P42858 1/20 0.40
▸ HSD17B10 Q99714 1/20 0.40
▸ GRM2 Q14416 3/20 0.38
▸ CYP1A2 P05177 1/20 0.35
▸ MEN1 O00255 1/20 0.34
▸ KMT2A Q03164 1/20 0.34
▸ SMN1; SMN2 Q16637 1/20 0.34
▸ AGER Q15109 1/20 0.34
▸ TRPC5 Q9UL62 1/20 0.33
▸ L3MBTL1 Q9Y468 1/20 0.33
▸ GLA P06280 1/20 0.33
▸ HPGD P15428 1/20 0.33
▸ APEX1 P27695 1/20 0.33
▸ SYK P43405 1/20 0.33

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
Hydrochloric Acid SCHEMBL1854742 0.99 TSHR (0.43) TSHRALDH1A1NPC1LMNAKDM4E
SCHEMBL1855269 0.83 TSHR (0.40) TSHRALDH1A1NPC1LMNAKDM4E
SCHEMBL1857716 0.75 GRM2 (0.39) TSHRALDH1A1NPC1GRM2
Hydrochloric Acid SCHEMBL1858945 0.74 GRM2 (0.39) TSHRALDH1A1NPC1GRM2
SCHEMBL29617939 0.72 TRPC5 (0.38) TSHRALDH1A1NPC1LMNAHTT
SCHEMBL13355261 0.71 ALDH1A1 (0.47) TSHRALDH1A1NPC1LMNAKDM4E
SCHEMBL1865108 0.71 CYP1A2 (0.53) TSHRALDH1A1NPC1LMNAGRM2
Hydrochloric Acid SCHEMBL4918750 0.70 CYP1A2 (0.51) TSHRALDH1A1NPC1LMNAGRM2
SCHEMBL12628760 0.68 GRM2 (0.70) TSHRALDH1A1NPC1KDM4EHSD17B10
SCHEMBL1856433 0.66 LMNA (0.61) TSHRALDH1A1LMNAMAPK1HTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1794154-B1 HETEROARYL COMPOUNDS FOR USE AS BETAMIMETICS IN THE TREATMENT OF RESPIRATORY DISEASES BOEHRINGER INGELHEIM INT (DE) 2013-02-27 — — EP disclosed
US-7939658-B2 Enantiomeric pure beta agonists, manufacturing and use as a medicaments thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-05-10 — — US disclosed
US-7939658-B2 Enantiomeric pure beta agonists, manufacturing and use as a medicaments thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-05-10 — — US disclosed
US-7939658-B2 Enantiomeric pure beta agonists, manufacturing and use as a medicaments thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-05-10 — — US disclosed
US-20100297028-A1 MEDICAMENT COMBINATIONS FOR THE TREATMENT OF RESPIRATORY DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-25 — — US disclosed
US-20100297028-A1 MEDICAMENT COMBINATIONS FOR THE TREATMENT OF RESPIRATORY DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-25 — — US disclosed
US-20100297028-A1 MEDICAMENT COMBINATIONS FOR THE TREATMENT OF RESPIRATORY DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-25 — — US disclosed
US-20090306068-A1 NOVEL ENANTIOMERIC PURE BETA AGONISTS, MANUFACTURING AND USE AS A MEDICAMENTS THEREOF BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-12-10 — — US disclosed
US-20090306068-A1 NOVEL ENANTIOMERIC PURE BETA AGONISTS, MANUFACTURING AND USE AS A MEDICAMENTS THEREOF BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-12-10 — — US disclosed
US-20090306068-A1 NOVEL ENANTIOMERIC PURE BETA AGONISTS, MANUFACTURING AND USE AS A MEDICAMENTS THEREOF BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-12-10 — — US disclosed
WO-2007104772-A1 NOVEL ENANTIOMERICALLY PURE BETA-AGONISTS, METHOD FOR THEIR PRODUCTION AND THEIR USE AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-09-20 — — WO disclosed
WO-2007104772-A1 NOVEL ENANTIOMERICALLY PURE BETA-AGONISTS, METHOD FOR THEIR PRODUCTION AND THEIR USE AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-09-20 — — WO disclosed
US-20070203125-A1 Medicament Combinations for the Treatment of Respiratory Diseases BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-08-30 — — US disclosed
US-20070203125-A1 Medicament Combinations for the Treatment of Respiratory Diseases BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-08-30 — — US disclosed
US-20070203125-A1 Medicament Combinations for the Treatment of Respiratory Diseases BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-08-30 — — US disclosed
WO-2007093608-A1 DRUG COMBINATIONS FOR THE TREATMENT OF RESPIRATORY TRACT DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-08-23 — — WO disclosed
WO-2007093608-A1 DRUG COMBINATIONS FOR THE TREATMENT OF RESPIRATORY TRACT DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-08-23 — — WO disclosed
EP-1794154-A1 HETEROARYL COMPOUNDS FOR USE AS BETAMIMETICS IN THE TREATMENT OF RESPIRATORY DISEASES Boehringer Ingelheim International GmbH (DE) 2007-06-13 — — EP disclosed
WO-2006032627-A1 HETEROARYL COMPOUNDS FOR USE AS BETAMIMETICS IN THE TREATMENT OF RESPIRATORY DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-03-30 — — WO disclosed
US-20060063817-A1 New betamimetics for the treatment of respiratory complaints BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-03-23 — — 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 (4 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-20060063817-A1 New betamimetics for the treatment of respiratory complaints CHRM1, ADRB1, ADRA1B TSHR 917/4885ALDH1A1 1726/4885NPC1 1822/4885
US-20090306068-A1 NOVEL ENANTIOMERIC PURE BETA AGONISTS, MANUFACTURING AND USE AS A MEDICAMENTS THEREOF ADRB1, ADRB2, ADRA1B TSHR 790/4885ALDH1A1 2339/4885NPC1 1135/4885
US-20070203125-A1 Medicament Combinations for the Treatment of Respiratory Diseases CHRM1, CHRM2, MTNR1B TSHR 1644/4885ALDH1A1 993/4885NPC1 712/4885
US-20100297028-A1 MEDICAMENT COMBINATIONS FOR THE TREATMENT OF RESPIRATORY DISEASES CHRM1, CHRM2, MTNR1B TSHR 1644/4885ALDH1A1 993/4885NPC1 712/4885

“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.

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