SCHEMBL1106463

SCHEMBL1106463

CC(C)n1cc(CN)ccc1=O

nearest known ligand 0.41

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 2/20 0.41
ADORA2A P29274 2/20 0.38
ADORA1 P30542 1/20 0.38
PTGDR2 Q9Y5Y4 3/20 0.38
BPTF Q12830 1/20 0.38
KEAP1 Q14145 1/20 0.37
ATR Q13535 2/20 0.36
TYR P14679 3/20 0.33
BMPR1B O00238 3/20 0.33
BMPR1A P36894 3/20 0.33
TGFBR1 P36897 3/20 0.33
ACVRL1 P37023 3/20 0.33
ACVR1 Q04771 3/20 0.33
PSIP1 O75475 1/20 0.33
HRH3 Q9Y5N1 1/20 0.33
KLKB1 P03952 1/20 0.33
KLK1 P06870 1/20 0.33

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
SCHEMBL15807129 0.82 PTGS2 (0.42) PTGS2ADORA2AADORA1PTGDR2ATR
SCHEMBL27256766 0.77 PTGS2 (0.38) PTGS2ADORA2AADORA1PTGDR2ATR
SCHEMBL21475878 0.75 HRH3 (0.44) PTGS2PTGDR2BPTFHRH3
SCHEMBL12095184 0.74 CREBBP (0.39) KEAP1TYRPSIP1HRH3
SCHEMBL20048155 0.74 ADORA2A (0.44) PTGS2ADORA2AADORA1PTGDR2ATR
SCHEMBL21476009 0.73 BPTF (0.39) PTGS2ADORA2AADORA1PTGDR2BPTF
SCHEMBL20674859 0.73 ESR1 (0.42) PTGS2PTGDR2
Hydrochloric Acid SCHEMBL30171660 0.72 CREBBP (0.38) KEAP1TYRPSIP1HRH3
SCHEMBL21475964 0.72 HRH3 (0.50) HRH3
SCHEMBL21476023 0.72 PTGS2 (0.35) PTGS2PTGDR2BMPR1BBMPR1ATGFBR1

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 10 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 disclosed
US-8377974-B2 Factor Xa inhibitors MILLENNIUM PHARMACEUTICALS, INC. (US) 2013-02-19 US 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-20120178733-A1 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. 2012-07-12 US disclosed
US-8153670-B2 Factor Xa inhibitors MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-04-10 US disclosed
US-8153670-B2 Factor Xa inhibitors MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-04-10 US disclosed
US-20090298806-A1 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. 2009-12-03 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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 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-20090298806-A1 FACTOR XA INHIBITORS TFPI, F12, F11 PTGS2 1023/4885ADORA2A 1531/4885ADORA1 1096/4885
US-20120178733-A1 FACTOR XA INHIBITORS TFPI, F12, F11 PTGS2 1023/4885ADORA2A 1531/4885ADORA1 1096/4885

“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.