SCHEMBL3982903

SCHEMBL3982903

CCOc1cc(C2=NCCN2C)ccc1-c1cc(CN)on1

nearest known ligand 0.38

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
NOTUM Q6P988 3/20 0.38
DRD2 P14416 7/20 0.37
DRD4 P21917 7/20 0.37
DRD3 P35462 7/20 0.37
S1PR1 P21453 8/20 0.37
S1PR3 Q99500 1/20 0.36
CA1 P00915 1/20 0.35
CA2 P00918 1/20 0.35
CA4 P22748 1/20 0.35
CA7 P43166 1/20 0.35
CYP2E1 P05181 1/20 0.33
CYP2A6 P11509 1/20 0.33
CYP2C9 P11712 1/20 0.33
CYP2B6 P20813 1/20 0.33
CYP2C19 P33261 1/20 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
SCHEMBL3988673 0.90 DRD2 (0.41) NOTUMDRD2DRD4DRD3
SCHEMBL3983060 0.87 NOTUM (0.37) NOTUMDRD2DRD4DRD3CYP2E1
SCHEMBL3984226 0.86 NOTUM (0.43) NOTUMDRD2DRD4DRD3CYP2E1
SCHEMBL3980561 0.84 DRD2 (0.41) NOTUMDRD2DRD4DRD3
SCHEMBL3989744 0.83 NOTUM (0.39) NOTUMCYP2E1CYP2A6CYP2C9CYP2B6
SCHEMBL3982899 0.83 S1PR1 (0.37) S1PR1S1PR3CA1CA2CA4
SCHEMBL3988680 0.83 NOTUM (0.40) NOTUMDRD2DRD4DRD3CYP2E1
SCHEMBL3989664 0.82 NOTUM (0.40) NOTUMDRD2DRD4DRD3CYP2E1
SCHEMBL3984247 0.81 NOTUM (0.54) NOTUMDRD2DRD4DRD3CYP2E1
SCHEMBL4298416 0.79 NOTUM (0.37) NOTUMDRD2DRD4DRD3CYP2E1

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 NOTUM 1205/4885DRD2 3786/4885DRD4 4146/4885
US-20090298806-A1 FACTOR XA INHIBITORS TFPI, F12, F11 NOTUM 578/4885DRD2 4313/4885DRD4 4318/4885
US-20120178733-A1 FACTOR XA INHIBITORS TFPI, F12, F11 NOTUM 578/4885DRD2 4313/4885DRD4 4318/4885

“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.