SCHEMBL2748880

SCHEMBL2748880

O=C(c1cc2ccccc2cc1C(=O)N1CCC(c2ccccc2)CC1)C(c1cccc2ccccc12)P(=O)(O)O

nearest known ligand 0.65

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CTSG P08311 9/20 0.65
MASP2 O00187 1/20 0.65
CMA1 P23946 3/20 0.62
ACP3 P15309 1/20 0.51
SIGMAR1 Q99720 1/20 0.43
CCR5 P51681 1/20 0.43
PARP14 Q460N5 1/20 0.43
PARP10 Q53GL7 1/20 0.43
TPSAB1 Q15661 3/20 0.43
ALDH1A1 P00352 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
CA12 O43570 1/20 0.42
CA1 P00915 1/20 0.42
CA2 P00918 1/20 0.42
CA7 P43166 1/20 0.42
CA9 Q16790 1/20 0.42
CA14 Q9ULX7 1/20 0.42
AVPR1A P37288 1/20 0.42

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
SCHEMBL1590221 0.94 CTSG (0.61) CTSGMASP2CMA1ACP3CCR5
SCHEMBL2747877 0.91 CTSG (0.60) CTSGMASP2CMA1ACP3PARP14
SCHEMBL2747167 0.90 CTSG (0.59) CTSGMASP2CMA1ACP3TPSAB1
SCHEMBL997555 0.86 CTSG (0.52) CTSGMASP2CMA1ACP3CCR5
SCHEMBL10146770 0.84 CTSG (0.59) CTSGMASP2CMA1ACP3SIGMAR1
SCHEMBL1589567 0.83 CTSG (0.55) CTSGMASP2CMA1ALDH1A1
SCHEMBL4162691 0.82 CTSG (0.71) CTSGMASP2CMA1ACP3
SCHEMBL10146857 0.82 CTSG (0.60) CTSGMASP2CMA1ACP3ALDH1A1
SCHEMBL9908995 0.82 CTSG (0.66) CTSGMASP2CMA1ACP3
SCHEMBL1589329 0.82 CTSG (0.57) CTSGMASP2CMA1ACP3

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
US-8178673-B2 Phosphonic acid compounds as inhibitors of serine proteases ORTHO-MCNEIL PHARMACEUTICAL, INC. (US) 2012-05-15 US claimed
US-20090118508-A1 Novel phosphonic acid compounds as inhibitors of serine proteases GRECO MICHAEL N 2009-05-07 US claimed
EP-1438316-B1 PHOSPHONIC ACID COMPOUNDS AS INHIBITORS OF SERINE PROTEASES ORTHO MCNEIL PHARM INC (US) 2006-06-21 EP claimed
EP-1438316-A1 PHOSPHONIC ACID COMPOUNDS AS INHIBITORS OF SERINE PROTEASES Ortho-McNeil Pharmaceutical, Inc. (US) 2004-07-21 EP claimed
US-20040082544-A1 Novel phosphonic acid compounds as inhibitors of serine proteases ORTHO-MCNEIL PHARMACEUTICAL, INC. 2004-04-29 US claimed
US-20030195172-A1 Novel phosphonic acid compounds as inhibitors of serine proteases GRECO MICHAEL N (US) 2003-10-16 US claimed
WO-2003035654-A1 PHOSPHONIC ACID COMPOUNDS AS INHIBITORS OF SERINE PROTEASES ORTHO-MCNEIL PHARMACEUTICAL, INC. (US) 2003-05-01 WO claimed
EP-1620446-B1 PIPERAZINE CONTAINING PHOSPHONIC ACID COMPOUNDS AS INHIBITORS OF SERINE PROTEASES ORTHO MCNEIL PHARMACEUTICAL CORP (US) 2012-10-24 EP disclosed
US-20090054319-A1 Methods and Compositions for the Treatment of Hypertension and Gastrointestinal Disorders MICROBIA, INC. (US) 2009-02-26 US disclosed
WO-2006102069-A2 METHODS AND COMPOSITIONS FOR THE TREATMENT OF HYPERTENSION AND GASTROINTESTINAL DISORDERS MICROBIA, INC. (US) 2006-09-28 WO disclosed
EP-1438316-B1 PHOSPHONIC ACID COMPOUNDS AS INHIBITORS OF SERINE PROTEASES ORTHO MCNEIL PHARM INC (US) 2006-06-21 EP 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 (4 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-20040082544-A1 Novel phosphonic acid compounds as inhibitors of serine proteases HPN, PRSS1, SERPINB1 CTSG 251/4885MASP2 31/4885CMA1 137/4885
US-20090118508-A1 Novel phosphonic acid compounds as inhibitors of serine proteases HPN, PRSS1, SERPINB1 CTSG 251/4885MASP2 31/4885CMA1 137/4885
US-20030195172-A1 Novel phosphonic acid compounds as inhibitors of serine proteases HPN, PRSS1, SERPINB1 CTSG 251/4885MASP2 31/4885CMA1 137/4885
US-20090054319-A1 Methods and Compositions for the Treatment of Hypertension and Gastrointestinal Disorders PTGIS, PTGIR, GRPR CTSG 1249/4885MASP2 3443/4885CMA1 313/4885

“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.