SCHEMBL3990076

SCHEMBL3990076

CN(C)CCN(C)c1ccc(C2=NOC(CN)C2)cc1

nearest known ligand 0.45

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 3/20 0.40
RAB9A P51151 3/20 0.40
SMN1; SMN2 Q16637 2/20 0.40
BLM P54132 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
ALDH1A1 P00352 1/20 0.40
LMNA P02545 1/20 0.40
MAPT P10636 1/20 0.40
HPGD P15428 1/20 0.40
MAPK1 P28482 1/20 0.40
NPSR1 Q6W5P4 1/20 0.40
HSD17B10 Q99714 1/20 0.40
MIF P14174 5/20 0.39
HDAC6 Q9UBN7 1/20 0.39

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
SCHEMBL3985241 0.92 NPC1 (0.41) NPC1RAB9ASMN1; SMN2BLMTDP1
SCHEMBL3990074 0.80 NPC1 (0.48) NPC1RAB9ASMN1; SMN2LMNAMIF
SCHEMBL3983904 0.79 NPC1 (0.40) NPC1RAB9ASMN1; SMN2BLMTDP1
SCHEMBL3983302 0.77 MIF (0.47) NPC1RAB9AMIFHDAC6
SCHEMBL3982892 0.75 MIF (0.48) NPC1RAB9AMIFHDAC6
SCHEMBL3984272 0.75 HRH3 (0.39) NPC1RAB9ASMN1; SMN2BLMTDP1
SCHEMBL3984065 0.74 NPC1 (0.59) NPC1RAB9ASMN1; SMN2ALDH1A1LMNA
SCHEMBL6853296 0.74 POLB (0.53) NPC1RAB9ASMN1; SMN2MIF
SCHEMBL3983987 0.74 LMNA (0.50) SMN1; SMN2ALDH1A1LMNAMAPTHPGD
SCHEMBL3979803 0.74 MIF (0.48) NPC1RAB9ASMN1; SMN2LMNAMIF

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 NPC1 1087/4885RAB9A 3528/4885SMN1; SMN2 4569/4885
US-20090298806-A1 FACTOR XA INHIBITORS TFPI, F12, F11 NPC1 887/4885RAB9A 2543/4885SMN1; SMN2 4168/4885
US-20120178733-A1 FACTOR XA INHIBITORS TFPI, F12, F11 NPC1 887/4885RAB9A 2543/4885SMN1; 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.