SCHEMBL6912644

SCHEMBL6912644

CNS(=O)(=O)c1ccc(OC(C)C)c([N+](=O)[O-])c1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 2/20 0.58
ALDH3A1 P30838 4/20 0.52
LMNA P02545 1/20 0.51
MAPT P10636 1/20 0.51
PDK1 Q15118 1/20 0.51
ALDH1A1 P00352 7/20 0.49
CA12 O43570 1/20 0.47
CA1 P00915 1/20 0.47
CA2 P00918 1/20 0.47
CA3 P07451 1/20 0.47
CA4 P22748 1/20 0.47
CA6 P23280 1/20 0.47
CA5A P35218 1/20 0.47
CA7 P43166 1/20 0.47
CA9 Q16790 1/20 0.47
CA13 Q8N1Q1 1/20 0.47
CA14 Q9ULX7 1/20 0.47
CA5B Q9Y2D0 1/20 0.47
POLB P06746 1/20 0.46
AGTR1 P30556 1/20 0.45

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
SCHEMBL12067917 0.89 VCAM1 (0.56) VCAM1ALDH3A1LMNAMAPTPDK1
SCHEMBL12067076 0.87 VCAM1 (0.53) VCAM1ALDH3A1LMNAMAPTALDH1A1
SCHEMBL30871305 0.84 ALDH1A1 (0.67) VCAM1ALDH3A1LMNAMAPTALDH1A1
SCHEMBL6114237 0.84 PDK1 (0.55) VCAM1ALDH3A1PDK1ALDH1A1POLB
SCHEMBL31510286 0.84 PDK1 (0.55) VCAM1ALDH3A1PDK1ALDH1A1POLB
SCHEMBL6117960 0.84 ALDH1A1 (0.67) VCAM1ALDH3A1LMNAMAPTALDH1A1
SCHEMBL9978290 0.82 VCAM1 (0.49) VCAM1ALDH3A1LMNAMAPTALDH1A1
SCHEMBL6112760 0.82 CA2 (0.55) VCAM1MAPTPDK1ALDH1A1CA12
SCHEMBL13048593 0.82 PDK1 (0.57) VCAM1LMNAMAPTPDK1ALDH1A1
SCHEMBL15646981 0.81 IDH2 (0.52) VCAM1ALDH3A1PDK1ALDH1A1POLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8859571-B2 Quinazoline compounds GLAXOSMITHKLINE LLC (US) 2014-10-14 US disclosed
US-8859571-B2 Quinazoline compounds GLAXOSMITHKLINE LLC (US) 2014-10-14 US disclosed
EP-2501233-B1 QUINAZOLINE COMPOUNDS GLAXOSMITHKLINE LLC (US) 2014-09-24 EP disclosed
EP-2501233-B1 QUINAZOLINE COMPOUNDS GLAXOSMITHKLINE LLC (US) 2014-09-24 EP disclosed
US-20120329784-A1 COMPOUNDS AND METHODS GLAXOSMITHKLINE LLC 2012-12-27 US disclosed
US-20120329784-A1 COMPOUNDS AND METHODS GLAXOSMITHKLINE LLC 2012-12-27 US disclosed
US-20120220588-A1 QUINAZOLINE COMPOUNDS GLAXOSMITHKLINE LLC 2012-08-30 US disclosed
WO-2011149827-A1 COMPOUNDS AND METHODS GLAXOSMITHKLINE LLC (US) 2011-12-01 WO disclosed
WO-2011056740-A1 QUINAZOLINE COMPOUNDS GLAXOSMITHKLINE LLC (US) 2011-05-12 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-20120329784-A1 COMPOUNDS AND METHODS RB1, DHFR, NQO1 VCAM1 4110/4885ALDH3A1 474/4885LMNA 2524/4885
US-20120220588-A1 QUINAZOLINE COMPOUNDS NQO2, PRMT7, QDPR VCAM1 4679/4885ALDH3A1 1070/4885LMNA 3022/4885

“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.