SCHEMBL12648406

SCHEMBL12648406

CCCCOc1cc(C(C)=O)c(O)c([N+](=O)[O-])c1

nearest known ligand 0.49

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ ESR1 P03372 1/20 0.49
▸ MAPT P10636 3/20 0.45
▸ LMNA P02545 2/20 0.45
▸ MAPK1 P28482 1/20 0.45
▸ KMT2A Q03164 1/20 0.45
▸ PLA2G4B P0C869 1/20 0.43
▸ ALDH1A1 P00352 1/20 0.43
▸ TDP1 Q9NUW8 1/20 0.43
▸ MAOB P27338 3/20 0.40
▸ NPC1 O15118 2/20 0.40
▸ RAB9A P51151 2/20 0.40
▸ SMN1; SMN2 Q16637 1/20 0.40
▸ CYP1A2 P05177 1/20 0.40
▸ CYP2C9 P11712 1/20 0.40
▸ AKR1C3 P42330 1/20 0.39
▸ AKR1C2 P52895 1/20 0.39
▸ AKR1C1 Q04828 1/20 0.39

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
SCHEMBL29173961 0.89 ESR1 (0.49) ESR1MAPTLMNAMAPK1KMT2A
SCHEMBL20285973 0.80 GPR35 (0.44) ESR1MAPTLMNAMAPK1KMT2A
SCHEMBL9033109 0.80 MAPT (0.45) MAPTMAPK1KMT2AALDH1A1NPC1
SCHEMBL561090 0.78 MAOB (0.56) MAPTKMT2ATDP1MAOBSMN1; SMN2
SCHEMBL12428822 0.77 MAOB (0.44) MAPTLMNAKMT2AALDH1A1MAOB
SCHEMBL13303357 0.76 MAPT (0.56) ESR1MAPTLMNAMAPK1KMT2A
SCHEMBL1749050 0.75 PLA2G4B (0.53) MAPTLMNAMAPK1KMT2APLA2G4B
SCHEMBL8381314 0.75 MAPT (0.56) MAPTLMNAMAPK1KMT2APLA2G4B
SCHEMBL11066481 0.74 GPR35 (0.42) ESR1MAPTMAPK1KMT2AALDH1A1
SCHEMBL6565647 0.74 MAPT (0.55) MAPTLMNAMAPK1KMT2APLA2G4B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2016180349-A1 BIPHENYL DERIVATIVE HAVING BETA2 RECEPTOR EXCITEMENT AND M RECEPTOR ANTAGONISTIC ACTIVITIES AND APPLICATION THEREFOF IN MEDICAMENT 四川海思科制药有限公司 2016-11-17 — — WO disclosed
EP-1917253-B1 METHOD FOR PRODUCING BETAMIMETICS BOEHRINGER INGELHEIM INT (DE) 2015-01-07 — — EP disclosed
US-8420809-B2 Process for the manufacturing of betamimetics BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-04-16 — — US disclosed
US-20110124859-A1 PROCESS FOR THE MANUFACTURING OF BETAMIMETICS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-05-26 — — US disclosed
WO-2008090193-A2 METHOD FOR PRODUCING BETAMIMETICS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-07-31 — — WO disclosed
US-20070088160-A1 PROCESS FOR THE MANUFACTURING OF BETAMIMETICS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-04-19 — — US disclosed
WO-2007020227-A1 METHOD FOR PRODUCING BETAMIMETICS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-02-22 — — 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-20070088160-A1 PROCESS FOR THE MANUFACTURING OF BETAMIMETICS ADRA1D, ADRB1, ADRA1A ESR1 1574/4885MAPT 3603/4885LMNA 615/4885
US-20110124859-A1 PROCESS FOR THE MANUFACTURING OF BETAMIMETICS ADRA1D, ADRB1, ADRA1A ESR1 1574/4885MAPT 3603/4885LMNA 615/4885

“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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