SCHEMBL3982913

SCHEMBL3982913

NCC1CC(c2ccc(N3CCCCC3=O)cc2)=NO1

nearest known ligand 0.40

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
F10 P00742 2/20 0.40
MIF P14174 9/20 0.39
TSHR P16473 1/20 0.39
HDAC6 Q9UBN7 1/20 0.39
ALDH1A1 P00352 2/20 0.38
ITGB3 P05106 1/20 0.38
ITGA2B P08514 1/20 0.38
AKR1C3 P42330 2/20 0.37
HPGD P15428 1/20 0.37

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
SCHEMBL3983914 0.96 ALDH1A1 (0.42) F10MIFTSHRHDAC6ALDH1A1
SCHEMBL3985648 0.86 F10 (0.46) F10MIFTSHRHDAC6ALDH1A1
SCHEMBL3984020 0.82 F10 (0.59) F10MIFHDAC6
SCHEMBL3985285 0.81 MIF (0.38) F10MIFHDAC6
SCHEMBL3982910 0.81 NPC1 (0.48) MIFTSHRALDH1A1HPGD
SCHEMBL3984130 0.79 MIF (0.41) MIFHDAC6
SCHEMBL3983909 0.77 ALDH1A1 (0.48) MIFTSHRALDH1A1HPGD
SCHEMBL1096537 0.75 F10 (0.65) F10
SCHEMBL3986993 0.75 RAB9A (0.45) MIFHDAC6
SCHEMBL3982892 0.74 MIF (0.48) MIFHDAC6

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 F10 23/4885MIF 1572/4885TSHR 1365/4885
US-20090298806-A1 FACTOR XA INHIBITORS TFPI, F12, F11 F10 8/4885MIF 997/4885TSHR 2852/4885
US-20120178733-A1 FACTOR XA INHIBITORS TFPI, F12, F11 F10 8/4885MIF 997/4885TSHR 2852/4885

“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.