SCHEMBL829974

SCHEMBL829974

Cc1csc(-c2ccccc2[N+](=O)[O-])n1

nearest known ligand 0.52

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
MGAM O43451 2/20 0.51
GAA P10253 2/20 0.51
SI P14410 2/20 0.51
MGAM2 Q2M2H8 2/20 0.51
ALDH1A1 P00352 2/20 0.51
MAPT P10636 1/20 0.51
MAPK1 P28482 1/20 0.51
SMN1; SMN2 Q16637 1/20 0.51
EIF4E P06730 7/20 0.48
TDP1 Q9NUW8 2/20 0.47
MEN1 O00255 1/20 0.46
KMT2A Q03164 1/20 0.46
HSD17B10 Q99714 1/20 0.46
PDE10A Q9Y233 1/20 0.45
GLA P06280 1/20 0.44
BACE1 P56817 1/20 0.44

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
SCHEMBL995671 0.81 TSHR (0.50) ALDH1A1MAPTMAPK1SMN1; SMN2EIF4E
SCHEMBL9832354 0.81 MGAM (0.59) MGAMGAASIMGAM2ALDH1A1
SCHEMBL6415841 0.79 EIF4E (0.43) ALDH1A1MAPTMAPK1SMN1; SMN2EIF4E
SCHEMBL1208143 0.78 EIF4E (0.70) ALDH1A1EIF4ETDP1
SCHEMBL6416281 0.78 MGAM (0.46) MGAMGAASIMGAM2ALDH1A1
SCHEMBL6416284 0.78 MGAM (0.46) MGAMGAASIMGAM2ALDH1A1
SCHEMBL6185761 0.77 ACHE (0.56) EIF4E
SCHEMBL6367549 0.76 HDAC3 (0.49) MGAMGAASIMGAM2ALDH1A1
SCHEMBL3711601 0.76 ALDH1A1 (0.41) GAAALDH1A1MAPTMAPK1SMN1; SMN2
SCHEMBL996621 0.76 GAA (0.49) GAAALDH1A1MAPTMAPK1EIF4E

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 MGAM 2813/4885GAA 4163/4885SI 4659/4885
US-20090239904-A1 COMPOUNDS HAVING BETA2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY ADRA2B, ADRB2, ADRB1 MGAM 2672/4885GAA 4091/4885SI 4587/4885

“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.