SCHEMBL2172355

SCHEMBL2172355

COc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)NC4CCCC4)CC3)nc(O)c2cc1OC

nearest known ligand 0.51

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
EHMT2 Q96KQ7 11/20 0.49
WHR1 P49842 1/20 0.48
EHMT1 Q9H9B1 4/20 0.47
NSD2 O96028 3/20 0.47
NSD3 Q9BZ95 3/20 0.47
DNMT3A Q9Y6K1 1/20 0.47
EZH2 Q15910 1/20 0.47
HDAC1 Q13547 1/20 0.47
HDAC6 Q9UBN7 1/20 0.47
NPC1 O15118 1/20 0.46
KDM1A O60341 1/20 0.46
MTOR P42345 1/20 0.46
RAB9A P51151 1/20 0.46
ADRA1D P25100 2/20 0.46
ADRA1A P35348 2/20 0.46
ADRA1B P35368 2/20 0.46

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
SCHEMBL3320049 0.91 ADRA1A (0.56) ADRA1DADRA1AADRA1B
SCHEMBL2176843 0.91 EHMT2 (0.46) EHMT2WHR1EHMT1NSD2NSD3
SCHEMBL13333093 0.90 EHMT2 (0.45) EHMT2WHR1EHMT1NSD2NSD3
SCHEMBL13333099 0.90 EHMT2 (0.58) EHMT2EHMT1NSD2NSD3DNMT3A
SCHEMBL13333087 0.89 EHMT2 (0.46) EHMT2EHMT1NSD2NSD3DNMT3A
SCHEMBL7919688 0.89 EHMT2 (0.45) EHMT2EHMT1NSD2NSD3DNMT3A
SCHEMBL13333111 0.89 EHMT2 (0.45) EHMT2WHR1EHMT1NSD2NSD3
SCHEMBL13333095 0.89 EHMT2 (0.45) EHMT2WHR1EHMT1NSD2NSD3
SCHEMBL14715407 0.87 EHMT2 (0.48) EHMT2WHR1EHMT1NSD2NSD3
SCHEMBL2171942 0.87 ADRA2A (0.48) EHMT2WHR1EHMT1DNMT3AHDAC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-102216283-B Quinazoline derivatives as NK3 receptor antagonists HOFFMANN LA ROCHE 2013-11-27 CN claimed
EP-2346848-B1 QUINAZOLINE DERIVATIVES AS NK3 RECEPTOR ANTAGONISTS HOFFMANN LA ROCHE (CH) 2013-02-27 EP claimed
US-8318749-B2 Quinazoline derivatives as NK3 receptor antagonists HOFFMANN-LA ROCHE INC. (US) 2012-11-27 US claimed
CN-102216283-A Quinazoline derivatives as NK3 receptor antagonists HOFFMANN LA ROCHE 2011-10-12 CN claimed
EP-2346848-A1 QUINAZOLINE DERIVATIVES AS NK3 RECEPTOR ANTAGONISTS F. Hoffmann-La Roche AG (CH) 2011-07-27 EP claimed
WO-2010054968-A1 QUINAZOLINE DERIVATIVES AS NK3 RECEPTOR ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2010-05-20 WO claimed
US-20100125078-A1 QUINAZOLINE DERIVATIVES AS NK3 RECEPTOR ANTAGONISTS HOFFMANN-LA ROCHE, INC. 2010-05-20 US claimed
CN-102216283-B Quinazoline derivatives as NK3 receptor antagonists HOFFMANN LA ROCHE 2013-11-27 CN disclosed
EP-2346848-B1 QUINAZOLINE DERIVATIVES AS NK3 RECEPTOR ANTAGONISTS HOFFMANN LA ROCHE (CH) 2013-02-27 EP disclosed
US-8318749-B2 Quinazoline derivatives as NK3 receptor antagonists HOFFMANN-LA ROCHE INC. (US) 2012-11-27 US disclosed
US-8318749-B2 Quinazoline derivatives as NK3 receptor antagonists HOFFMANN-LA ROCHE INC. (US) 2012-11-27 US disclosed
US-8318749-B2 Quinazoline derivatives as NK3 receptor antagonists HOFFMANN-LA ROCHE INC. (US) 2012-11-27 US disclosed
CN-102216283-A Quinazoline derivatives as NK3 receptor antagonists HOFFMANN LA ROCHE 2011-10-12 CN disclosed
EP-2346848-A1 QUINAZOLINE DERIVATIVES AS NK3 RECEPTOR ANTAGONISTS F. Hoffmann-La Roche AG (CH) 2011-07-27 EP disclosed
US-20100125078-A1 QUINAZOLINE DERIVATIVES AS NK3 RECEPTOR ANTAGONISTS HOFFMANN-LA ROCHE, INC. 2010-05-20 US disclosed
WO-2010054968-A1 QUINAZOLINE DERIVATIVES AS NK3 RECEPTOR ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2010-05-20 WO disclosed
US-20100125078-A1 QUINAZOLINE DERIVATIVES AS NK3 RECEPTOR ANTAGONISTS HOFFMANN-LA ROCHE, INC. 2010-05-20 US disclosed
US-20100125078-A1 QUINAZOLINE DERIVATIVES AS NK3 RECEPTOR ANTAGONISTS HOFFMANN-LA ROCHE, INC. 2010-05-20 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 (1 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-20100125078-A1 QUINAZOLINE DERIVATIVES AS NK3 RECEPTOR ANTAGONISTS SLC6A3, OPRK1, HTR3A EHMT2 3673/4885WHR1 4280/4885EHMT1 3128/4885

“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.