SCHEMBL3988693

SCHEMBL3988693

NCC1CC(c2ccc(-c3cccnc3)cc2)=NO1

nearest known ligand 0.49

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
CYP2A6 P11509 4/20 0.49
CA12 O43570 1/20 0.47
CA9 Q16790 1/20 0.47
MKNK1 Q9BUB5 1/20 0.42
MKNK2 Q9HBH9 1/20 0.42
CYP3A4 P08684 2/20 0.42
ALDH1A1 P00352 1/20 0.42
CYP1A2 P05177 1/20 0.42
KDM4E B2RXH2 1/20 0.41
MIF P14174 1/20 0.41

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
SCHEMBL3984474 0.89 CA12 (0.45) CYP2A6CA12CA9MKNK1MKNK2
SCHEMBL3986321 0.84 MIF (0.46) MIF
SCHEMBL7508023 0.84 MIF (0.46) MIF
SCHEMBL14573331 0.84 CA12 (0.45) CA12CA9CYP3A4KDM4EMIF
SCHEMBL14214303 0.84 CA12 (0.45) CA12CA9CYP3A4KDM4EMIF
SCHEMBL3988736 0.83 LMNA (0.45) CYP2A6CA12CA9CYP3A4CYP1A2
SCHEMBL14564007 0.83 KIF11 (0.46) CYP2A6CA12CA9MKNK1MKNK2
SCHEMBL14183171 0.83 KIF11 (0.46) CYP2A6CA12CA9MKNK1MKNK2
SCHEMBL3989207 0.82 LMNA (0.52) ALDH1A1CYP1A2
SCHEMBL2673670 0.81 MIF (0.44) MIF

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1893572-B1 FACTOR XA INHIBITORS MILLENNIUM PHARM INC (US) 2016-12-14 EP claimed
US-20090298806-A1 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. 2009-12-03 US claimed
EP-1893572-A2 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. (US) 2008-03-05 EP claimed
US-20060100193-A1 5-Chloro-N-((1-(4-(2-oxopyridin-1(2H)-yl)phenyl)-1H-1,2,3-triazol-4-yl)methyl)thiophene-2-carboxamide; 5-Chloro-thiophene-2-carboxylic acid (3-p-tolyl-4,5-dihydro-isoxazol-5-ylmethyl)-amide; undesirable thrombosis inhibitor MILLENNIUM PHARMACEUTICALS, INC. (US) 2006-05-11 US claimed
WO-2006002099-A2 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. (US) 2006-01-05 WO claimed
EP-1893572-B1 FACTOR XA INHIBITORS MILLENNIUM PHARM INC (US) 2016-12-14 EP disclosed
US-8377974-B2 Factor Xa inhibitors MILLENNIUM PHARMACEUTICALS, INC. (US) 2013-02-19 US disclosed
US-20120178733-A1 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. 2012-07-12 US disclosed
US-20090298806-A1 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. 2009-12-03 US disclosed
US-7521470-B2 Factor Xa inhibitors MILLENNIUM PHARMACEUTICALS, INC. (US) 2009-04-21 US disclosed
EP-1893572-A2 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. (US) 2008-03-05 EP disclosed
US-20060100193-A1 5-Chloro-N-((1-(4-(2-oxopyridin-1(2H)-yl)phenyl)-1H-1,2,3-triazol-4-yl)methyl)thiophene-2-carboxamide; 5-Chloro-thiophene-2-carboxylic acid (3-p-tolyl-4,5-dihydro-isoxazol-5-ylmethyl)-amide; undesirable thrombosis inhibitor MILLENNIUM PHARMACEUTICALS, INC. (US) 2006-05-11 US disclosed
WO-2006002099-A2 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. (US) 2006-01-05 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 (3 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-20060100193-A1 5-Chloro-N-((1-(4-(2-oxopyridin-1(2H)-yl)phenyl)-1H-1,2,3-triazol-4-yl)methyl)thiophene-2-carboxamide; 5-Chloro-thiophene-2-carboxylic acid (3-p-tolyl-4,5-dihydro-isoxazol-5-ylmethyl)-amide; undesirable thrombosis inhibitor TFPI, TFPI2, F12 CYP2A6 162/4885CA12 1246/4885CA9 225/4885
US-20090298806-A1 FACTOR XA INHIBITORS TFPI, F12, F11 CYP2A6 172/4885CA12 489/4885CA9 243/4885
US-20120178733-A1 FACTOR XA INHIBITORS TFPI, F12, F11 CYP2A6 172/4885CA12 489/4885CA9 243/4885

“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.