SCHEMBL3984480

SCHEMBL3984480

NCC1CC(c2ccc(Nc3ccncc3)cc2F)=NO1

nearest known ligand 0.40

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
HDAC6 Q9UBN7 1/20 0.39
RAD52 P43351 1/20 0.34
ITGB3 P05106 1/20 0.33
ITGA2B P08514 1/20 0.33
MIF P14174 3/20 0.32
ACVRL1 P37023 1/20 0.31
POLB P06746 1/20 0.31
OPRD1 P41143 1/20 0.31
MAPK14 Q16539 1/20 0.31
CYP1A2 P05177 1/20 0.31
CYP3A4 P08684 1/20 0.31
CYP2C8 P10632 1/20 0.31
TGFBR1 P36897 1/20 0.31
IDO1 P14902 1/20 0.31
TDO2 P48775 1/20 0.31

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
SCHEMBL3986368 0.81 F2 (0.44) HDAC6RAD52MIF
SCHEMBL3984476 0.81 POLB (0.45) HDAC6ACVRL1POLBCYP1A2
SCHEMBL4950993 0.79 HDAC6 (0.41) HDAC6ITGB3ITGA2BMIFPOLB
SCHEMBL1095562 0.75 F10 (0.44)
SCHEMBL3990458 0.74 POLB (0.46) MIFPOLBCYP1A2CYP3A4
SCHEMBL3981688 0.72 F2 (0.39) HDAC6MIF
SCHEMBL3986582 0.72 F2 (0.39) HDAC6MIF
SCHEMBL2673670 0.71 MIF (0.44) HDAC6MIF
SCHEMBL3989192 0.70 MIF (0.45) MIFPOLB
SCHEMBL3988736 0.69 LMNA (0.45) ITGB3ITGA2BCYP1A2CYP3A4

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 HDAC6 714/4885RAD52 4847/4885ITGB3 1198/4885
US-20090298806-A1 FACTOR XA INHIBITORS TFPI, F12, F11 HDAC6 890/4885RAD52 4249/4885ITGB3 1142/4885
US-20120178733-A1 FACTOR XA INHIBITORS TFPI, F12, F11 HDAC6 890/4885RAD52 4249/4885ITGB3 1142/4885

“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.