SCHEMBL2983531

SCHEMBL2983531

CC(C)(Cc1ccc(OCCCC(=O)O)cc1)NC[C@H](O)c1cc(O)cc2c1OCC(=O)N2

nearest known ligand 0.81

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ADRB2 P07550 19/20 0.81
ADRB1 P08588 18/20 0.81
CHRM2 P08172 1/20 0.77
HTR1A P08908 1/20 0.77
ADRA2A P08913 1/20 0.77
HTR2A P28223 1/20 0.77
SLC6A4 P31645 1/20 0.77
ADRA1A P35348 1/20 0.77
PTGS2 P35354 1/20 0.77
HTR2B P41595 1/20 0.77
SLC6A3 Q01959 1/20 0.77
PDE4D Q08499 1/20 0.77
KCNH2 Q12809 1/20 0.77

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
SCHEMBL153318 1.00 ADRB2 (0.81) ADRB2ADRB1CHRM2HTR1AADRA2A
SCHEMBL29798912 1.00 ADRB2 (0.81) ADRB2ADRB1CHRM2HTR1AADRA2A
Hydrochloric Acid SCHEMBL4932017 0.99 ADRB2 (0.79) ADRB2ADRB1CHRM2HTR1AADRA2A
SCHEMBL3958316 0.98 ADRB2 (0.85) ADRB2ADRB1CHRM2HTR1AADRA2A
Succinic Acid SCHEMBL561453 0.93 ADRB2 (0.91) ADRB2ADRB1CHRM2HTR1AADRA2A
SCHEMBL10083964 0.91 ADRB2 (0.84) ADRB2ADRB1CHRM2HTR1AADRA2A
Olodaterol SCHEMBL561592 0.91 ADRB2 (0.90) ADRB2ADRB1CHRM2HTR1AADRA2A
SCHEMBL565114 0.90 ADRB1 (0.66) ADRB2ADRB1CHRM2HTR1AADRA2A
SCHEMBL153077 0.89 ADRB2 (1.00) ADRB2ADRB1CHRM2HTR1AADRA2A
SCHEMBL560927 0.89 ADRB2 (1.00) ADRB2ADRB1CHRM2HTR1AADRA2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7786111-B2 Medicaments for the treatment of chronic obstructive pulmonary disease BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-08-31 US claimed
US-20090092558-A1 6-Hydroxy-8-{1-hydroxy-2-[2-(p-alkoxy- or carboxyalkoxyphenyl)-1,1-dimethylethylamino]ethyl}4H-benzo[1,4]oxazin-3-ones, e.g., 6-hydroxy-8-{1-hydroxy-2-[2-(4-phenoxyacetic acid)-1,1-dimethylethylamino]- ethyl}-4H-benzo[1,4]oxazin-3-one; betamimetics BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2009-04-09 US claimed
US-20080167298-A1 MEDICAMENTS FOR THE TREATMENT OF CHRONIC OBSTRUCTIVE PULMONARY DISEASE BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2008-07-10 US claimed
US-20070155741-A1 Medicaments for the Treatment of Chronic Obstructive Pulmonary Disease BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2007-07-05 US claimed

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-20080167298-A1 MEDICAMENTS FOR THE TREATMENT OF CHRONIC OBSTRUCTIVE PULMONARY DISEASE H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16, SLC26A4, CHRM1 ADRB2 28/4885ADRB1 42/4885CHRM2 5/4885
US-20090092558-A1 6-Hydroxy-8-{1-hydroxy-2-[2-(p-alkoxy- or carboxyalkoxyphenyl)-1,1-dimethylethylamino]ethyl}4H-benzo[1,4]oxazin-3-ones, e.g., 6-hydroxy-8-{1-hydroxy-2-[2-(4-phenoxyacetic acid)-1,1-dimethylethylamino]- ethyl}-4H-benzo[1,4]oxazin-3-one; betamimetics CHRM1, CHRM2, ADRA2C ADRB2 6/4885ADRB1 8/4885CHRM2 2/4885
US-20070155741-A1 Medicaments for the Treatment of Chronic Obstructive Pulmonary Disease H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16, SLC26A4, CHRM1 ADRB2 27/4885ADRB1 38/4885CHRM2 5/4885

“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.