SCHEMBL3986285

SCHEMBL3986285

CN1CCCN(c2ccc(C3=NOC(CN)C3)c(F)c2)CC1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC6 Q9UBN7 1/20 0.41
CHKA P35790 2/20 0.38
KDM4E B2RXH2 2/20 0.37
GAA P10253 2/20 0.37
MAPT P10636 1/20 0.37
MAPK1 P28482 1/20 0.37
HTT P42858 1/20 0.37
RECQL P46063 1/20 0.37
PTK2B Q14289 1/20 0.37
NCF1 P14598 2/20 0.37
ADORA2A P29274 1/20 0.36
ADORA1 P30542 1/20 0.36
HRH4 Q9H3N8 1/20 0.34
LMNA P02545 1/20 0.34
MEN1 O00255 1/20 0.34
GLA P06280 1/20 0.34
KMT2A Q03164 1/20 0.34
ALDH1A1 P00352 1/20 0.34
RPS6KA3 P51812 1/20 0.34
MAP4K1 Q92918 1/20 0.34

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
SCHEMBL3986282 0.82 MAPT (0.43) HDAC6CHKAKDM4EMAPTMAPK1
SCHEMBL3986548 0.78 MAPT (0.43) HDAC6CHKAKDM4EGAAMAPT
SCHEMBL1096647 0.77 F10 (0.56)
SCHEMBL3985978 0.72 HDAC6 (0.50) HDAC6KDM4ELMNAKMT2AALDH1A1
SCHEMBL8290039 0.71 CHKA (0.50) CHKAKDM4EGAAMAPTMAPK1
SCHEMBL4461943 0.70 MAPT (0.59) CHKAKDM4EGAAMAPTMAPK1
SCHEMBL4950993 0.69 HDAC6 (0.41) HDAC6MAPT
SCHEMBL3984480 0.67 HDAC6 (0.39) HDAC6
SCHEMBL14350424 0.66 MIF (0.48)
SCHEMBL3986993 0.66 RAB9A (0.45) HDAC6

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 714/4885CHKA 2091/4885KDM4E 993/4885
US-20090298806-A1 FACTOR XA INHIBITORS TFPI, F12, F11 HDAC6 890/4885CHKA 3465/4885KDM4E 2875/4885
US-20120178733-A1 FACTOR XA INHIBITORS TFPI, F12, F11 HDAC6 890/4885CHKA 3465/4885KDM4E 2875/4885

“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.