SCHEMBL3980561

SCHEMBL3980561

COc1ccc(Oc2cc(C3=NCCN3C)ccc2-c2cc(CN)on2)cc1

nearest known ligand 0.41

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
DRD2 P14416 6/20 0.41
DRD4 P21917 6/20 0.41
DRD3 P35462 6/20 0.41
MAPT P10636 3/20 0.39
SMN1; SMN2 Q16637 3/20 0.39
NPC1 O15118 2/20 0.39
RAB9A P51151 2/20 0.39
L3MBTL1 Q9Y468 2/20 0.39
TDP1 Q9NUW8 1/20 0.39
ALDH1A1 P00352 2/20 0.38
HTT P42858 1/20 0.38
NAAA Q02083 1/20 0.37
CA12 O43570 1/20 0.36
CA9 Q16790 1/20 0.36
NOTUM Q6P988 1/20 0.36
HDAC8 Q9BY41 1/20 0.36
CYP1A2 P05177 1/20 0.36
PTPN1 P18031 1/20 0.35
PTAFR P25105 1/20 0.35

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
SCHEMBL3984226 0.92 NOTUM (0.43) DRD2DRD4DRD3MAPTSMN1; SMN2
SCHEMBL3988673 0.90 DRD2 (0.41) DRD2DRD4DRD3NOTUM
SCHEMBL3982903 0.84 NOTUM (0.38) DRD2DRD4DRD3NOTUM
SCHEMBL3983060 0.83 NOTUM (0.37) DRD2DRD4DRD3NOTUM
SCHEMBL3988680 0.80 NOTUM (0.40) DRD2DRD4DRD3NOTUM
SCHEMBL3989664 0.79 NOTUM (0.40) DRD2DRD4DRD3NOTUMHDAC8
SCHEMBL1096499 0.79 ALDH1A1 (0.43) DRD2DRD4DRD3MAPTSMN1; SMN2
SCHEMBL3989744 0.78 NOTUM (0.39) NOTUM
SCHEMBL3984247 0.78 NOTUM (0.54) DRD2DRD4DRD3MAPTSMN1; SMN2
SCHEMBL4298416 0.76 NOTUM (0.37) DRD2DRD4DRD3NOTUMHDAC8

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 DRD2 3786/4885DRD4 4146/4885DRD3 4060/4885
US-20090298806-A1 FACTOR XA INHIBITORS TFPI, F12, F11 DRD2 4313/4885DRD4 4318/4885DRD3 4080/4885
US-20120178733-A1 FACTOR XA INHIBITORS TFPI, F12, F11 DRD2 4313/4885DRD4 4318/4885DRD3 4080/4885

“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.