SCHEMBL3984037

SCHEMBL3984037

Cc1ccc(C2=NOC(C)(CN)C2)cc1

nearest known ligand 0.50

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
NLRP3 Q96P20 1/20 0.46
HTT P42858 1/20 0.45
ITGB1 P05556 1/20 0.35
ITGA4 P13612 1/20 0.35
CHRNB4 P30926 1/20 0.34
CHRNA3 P32297 1/20 0.34
RECQL P46063 1/20 0.34
PKM P14618 2/20 0.34
TDP1 Q9NUW8 2/20 0.33
ABL1 P00519 1/20 0.33
RIN1 Q13671 1/20 0.33
MAOB P27338 1/20 0.33
MAPT P10636 1/20 0.32
KDM4E B2RXH2 1/20 0.32
POLB P06746 1/20 0.32
NPC1 O15118 1/20 0.32
RAB9A P51151 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.32

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
SCHEMBL3983896 0.87 RECQL (0.46) RECQLPKMMAPTKDM4ENPC1
SCHEMBL3984269 0.84 POLB (0.47) HTTMAPTKDM4EPOLBNPC1
SCHEMBL16079863 0.78 NLRP3 (0.51) NLRP3HTTITGB1ITGA4CHRNB4
SCHEMBL3981736 0.78 TOP2A (0.34) NLRP3HTTSMN1; SMN2
SCHEMBL14278592 0.76 NLRP3 (0.48) NLRP3HTTITGB1ITGA4RECQL
SCHEMBL3984036 0.73 CA1 (0.44) NLRP3HTTITGB1ITGA4MAOB
SCHEMBL12217299 0.71 NLRP3 (0.64) NLRP3HTTRECQLPKMTDP1
SCHEMBL13840487 0.70 NLRP3 (0.41) NLRP3ITGB1ITGA4CHRNB4CHRNA3
SCHEMBL29183174 0.69 NLRP3 (0.45) NLRP3HTTITGB1ITGA4KDM4E
SCHEMBL14702502 0.68 NLRP3 (0.44) NLRP3HTTCHRNB4CHRNA3RECQL

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 13 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
EP-1893572-A2 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. (US) 2008-03-05 EP 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
WO-2006002099-A2 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. (US) 2006-01-05 WO 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 NLRP3 1073/4885HTT 2113/4885ITGB1 1666/4885
US-20090298806-A1 FACTOR XA INHIBITORS TFPI, F12, F11 NLRP3 550/4885HTT 3109/4885ITGB1 1205/4885
US-20120178733-A1 FACTOR XA INHIBITORS TFPI, F12, F11 NLRP3 550/4885HTT 3109/4885ITGB1 1205/4885

“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.