SCHEMBL3985657

SCHEMBL3985657

NCC1CC(c2cccc(-c3cccc(CN4CCCC4)c3)c2)=NO1

nearest known ligand 0.47

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
PRMT6 Q96LA8 1/20 0.47
HRH3 Q9Y5N1 1/20 0.41
SMN1; SMN2 Q16637 2/20 0.40
TDP1 Q9NUW8 1/20 0.40
ALDH1A1 P00352 1/20 0.40
CYP2D6 P10635 1/20 0.40
CYP2C19 P33261 1/20 0.40

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
SCHEMBL3990005 0.92 CYP2D6 (0.51) PRMT6HRH3CYP2D6CYP2C19
SCHEMBL3985654 0.82 PARP1 (0.46) PRMT6SMN1; SMN2CYP2D6CYP2C19
SCHEMBL3986540 0.79 PPARG (0.42)
SCHEMBL3984080 0.76 F2 (0.40)
SCHEMBL1097205 0.75 F10 (0.48)
SCHEMBL3988699 0.74 HRH3 (0.45) HRH3SMN1; SMN2ALDH1A1
SCHEMBL3984474 0.74 CA12 (0.45) CYP2D6CYP2C19
SCHEMBL3990000 0.74 CYP2D6 (0.49) HRH3SMN1; SMN2ALDH1A1CYP2D6CYP2C19
SCHEMBL3979791 0.74 HRH3 (0.46) HRH3ALDH1A1
SCHEMBL3986566 0.74 HRH3 (0.46) HRH3ALDH1A1

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 9 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
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

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 PRMT6 3995/4885HRH3 1576/4885SMN1; SMN2 4569/4885
US-20090298806-A1 FACTOR XA INHIBITORS TFPI, F12, F11 PRMT6 4004/4885HRH3 1829/4885SMN1; SMN2 4168/4885
US-20120178733-A1 FACTOR XA INHIBITORS TFPI, F12, F11 PRMT6 4004/4885HRH3 1829/4885SMN1; SMN2 4168/4885

“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.