SCHEMBL3984047

SCHEMBL3984047

CN1CCN=C1c1ccc(C2=NOC(C(N)=O)C2)c(N2CCOCC2)c1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 4/20 0.41
GAA P10253 2/20 0.41
HPGD P15428 1/20 0.41
ALDH1A1 P00352 2/20 0.40
CYP1A2 P05177 1/20 0.40
NPC1 O15118 2/20 0.38
RAB9A P51151 2/20 0.38
TSHR P16473 2/20 0.37
PDE4A P27815 1/20 0.37
PDE4B Q07343 1/20 0.37
PDE4C Q08493 1/20 0.37
PDE4D Q08499 1/20 0.37
MAPT P10636 2/20 0.35
MIF P14174 2/20 0.35
HDAC6 Q9UBN7 1/20 0.34
MEN1 O00255 1/20 0.34
LMNA P02545 1/20 0.34
KMT2A Q03164 1/20 0.34
HSD17B10 Q99714 2/20 0.33
PIK3CA P42336 2/20 0.33

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
SCHEMBL3989167 0.93 PDE4A (0.41) KDM4EGAAHPGDALDH1A1NPC1
SCHEMBL3983064 0.92 PDE4A (0.40) KDM4EGAAHPGDALDH1A1NPC1
SCHEMBL3984061 0.83 HDAC6 (0.37) KDM4EGAAHPGDRAB9AHDAC6
SCHEMBL3982944 0.83 PDE4A (0.39) KDM4EGAAHPGDALDH1A1CYP1A2
SCHEMBL3988694 0.82 PDE4A (0.52) KDM4EGAAHPGDALDH1A1CYP1A2
SCHEMBL3986565 0.82 ALDH1A1 (0.38) KDM4EGAAHPGDALDH1A1CYP1A2
SCHEMBL3981651 0.81 MIF (0.45) ALDH1A1CYP1A2NPC1RAB9APDE4A
SCHEMBL3983998 0.80 PDE4A (0.43) KDM4EGAAHPGDALDH1A1CYP1A2
SCHEMBL3985787 0.80 CA1 (0.46) KDM4EGAAHPGDALDH1A1NPC1
SCHEMBL3989655 0.79 PDE4A (0.60) KDM4EGAAHPGDALDH1A1NPC1

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 11 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
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
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 KDM4E 993/4885GAA 1837/4885HPGD 1171/4885
US-20090298806-A1 FACTOR XA INHIBITORS TFPI, F12, F11 KDM4E 2875/4885GAA 511/4885HPGD 316/4885
US-20120178733-A1 FACTOR XA INHIBITORS TFPI, F12, F11 KDM4E 2875/4885GAA 511/4885HPGD 316/4885

“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.