SCHEMBL830119

SCHEMBL830119

COc1cc([N+](=O)[O-])ccc1C1OCCO1

nearest known ligand 0.54

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
HTT P42858 3/20 0.54
PKM P14618 2/20 0.49
TDP1 Q9NUW8 1/20 0.49
KMT2A Q03164 4/20 0.47
MEN1 O00255 2/20 0.46
MAPK1 P28482 2/20 0.45
MAPT P10636 1/20 0.45
RAB9A P51151 1/20 0.45
LMNA P02545 2/20 0.44
SMN1; SMN2 Q16637 2/20 0.43
ALDH1A1 P00352 4/20 0.43
CYP3A4 P08684 1/20 0.43
CYP2C9 P11712 1/20 0.43
CYP2C19 P33261 1/20 0.43
GLA P06280 1/20 0.43
EPHX1 P07099 1/20 0.43
GAA P10253 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.43

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
SCHEMBL7089190 0.88 TDP1 (0.53) HTTPKMTDP1KMT2AMEN1
SCHEMBL14253769 0.78 MEN1 (0.49) TDP1KMT2AMEN1MAPK1MAPT
SCHEMBL27949769 0.78 HTT (0.49) HTTPKMTDP1KMT2AMEN1
SCHEMBL29210435 0.76 MAPT (0.47) HTTTDP1KMT2AMEN1MAPT
SCHEMBL27438368 0.74 ACHE (0.48) KMT2AMEN1MAPK1MAPTRAB9A
SCHEMBL19833968 0.74 RAB9A (0.39) HTTTDP1KMT2AMEN1MAPK1
SCHEMBL25648840 0.74 ALDH1A1 (0.37) HTTPKMTDP1KMT2AMEN1
SCHEMBL29178876 0.74 CHRNB4 (0.42) TDP1KMT2AMEN1MAPTLMNA
SCHEMBL21962114 0.74 ALDH1A1 (0.50) TDP1KMT2AMEN1MAPTRAB9A
SCHEMBL4268714 0.74 HSP90AA1 (0.59) TDP1MAPK1SMN1; SMN2ALDH1A1GAA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8143277-B2 Method of using compounds having β2 adrenergic receptor agonist and muscarinic receptor antagonist activity THERAVANCE, INC. (US) 2012-03-27 US disclosed
US-20090239904-A1 COMPOUNDS HAVING BETA2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY THERAVANCE, INC. (US) 2009-09-24 US disclosed
US-7569586-B2 Compounds having β2 adrenergic receptor agonist and muscarinic receptor antagonist activity THERAVANCE, INC. (US) 2009-08-04 US disclosed
EP-1833822-A2 COMPOUNDS HAVING BETA2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY Theravance, Inc. (US) 2007-09-19 EP disclosed
WO-2006023460-A2 COMPOUNDS HAVING β2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY THERAVANCE, INC. (US) 2006-03-02 WO disclosed
US-20060035933-A1 Compounds having beta adrenergic receptor agonist and muscarinic receptor antagonist activity THERAVANCE BIOPHARMA R&D IP, LLC 2006-02-16 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 (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-20060035933-A1 Compounds having beta adrenergic receptor agonist and muscarinic receptor antagonist activity ADRA2B, ADRB1, ADRA1B HTT 4762/4885PKM 3102/4885TDP1 4581/4885
US-20090239904-A1 COMPOUNDS HAVING BETA2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY ADRA2B, ADRB2, ADRB1 HTT 4768/4885PKM 3098/4885TDP1 4682/4885

“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.