SCHEMBL4013458

SCHEMBL4013458

COc1ccc(N2C=CN(CCC(C)(C)NCC(O)c3ccc(OCc4ccccc4)c(CO)c3)C2)cc1

nearest known ligand 0.42

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ADRB2 P07550 8/20 0.42
CASR P41180 1/20 0.36
ADRB1 P08588 3/20 0.36
MTNR1A P48039 2/20 0.35
MTNR1B P49286 2/20 0.35
CCR5 P51681 1/20 0.35
LMNA P02545 1/20 0.35
C5AR1 P21730 1/20 0.34

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
SCHEMBL4012485 0.88 ADRB3 (0.39) ADRB2CASRADRB1MTNR1AMTNR1B
SCHEMBL4012539 0.85 ADRB2 (0.49) ADRB2ADRB1
SCHEMBL11747826 0.80 ADRB2 (0.59) ADRB2ADRB1CCR5LMNA
SCHEMBL4019661 0.80 ADRB2 (0.43) ADRB2CASRADRB1MTNR1AMTNR1B
SCHEMBL4022392 0.79 ADRB2 (0.42) ADRB2CASRADRB1MTNR1AMTNR1B
SCHEMBL4014708 0.77 ADRB2 (0.50) ADRB2ADRB1CCR5LMNA
SCHEMBL4014681 0.77 ADRB2 (0.48) ADRB2ADRB1CCR5LMNA
SCHEMBL10634796 0.76 ADRB2 (0.47) ADRB2ADRB1CCR5
Acetic Acid SCHEMBL4013680 0.75 ADRB2 (0.47) ADRB2ADRB1CCR5LMNA
SCHEMBL12158787 0.74 ADRB2 (0.58) ADRB2ADRB1CCR5LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7511067-B2 3-hydroxymethyl-4-hydroxy-phenyl-derivatives for the treatment of respiratory diseases BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-03-31 US disclosed
US-20080132556-A1 3-HYDROXYMETHYL-4HYDROXY-PHENYL- DERIVATIVES FOR THE TREATMENT OF RESPIRATORY DISEASES BOUYSSOU THIERRY 2008-06-05 US disclosed
EP-1706389-A1 3-HYDROXYMETHYL-4-HYDROXY-PHENYL DERIVATIVES FOR THE TREATMENT OF RESPIRATORY ILLNESSES Boehringer Ingelheim International GmbH (DE) 2006-10-04 EP disclosed
US-20050234112-A1 3-Hydroxymethyl-4-hydroxy-phenyl-derivatives for the treatment of respiratory diseases BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-10-20 US disclosed
WO-2005066140-A1 3-HYDROXYMETHYL-4-HYDROXY-PHENYL DERIVATIVES FOR THE TREATMENT OF RESPIRATORY ILLNESSES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-07-21 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-20050234112-A1 3-Hydroxymethyl-4-hydroxy-phenyl-derivatives for the treatment of respiratory diseases PAH, CYP11B1, CYP11B2 ADRB2 117/4885CASR 4859/4885ADRB1 69/4885
US-20080132556-A1 3-HYDROXYMETHYL-4HYDROXY-PHENYL- DERIVATIVES FOR THE TREATMENT OF RESPIRATORY DISEASES PAH, CYP1A1, CYP11B1 ADRB2 169/4885CASR 4859/4885ADRB1 119/4885

“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.