SCHEMBL4452557

SCHEMBL4452557

COc1ccc2cc(C(=O)N3CCC(CNC(=O)c4cc5ccccc5cc4C(=O)C(c4cccc5ccccc45)P(=O)(O)O)C3)ccc2c1

nearest known ligand 0.59

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CTSG P08311 9/20 0.59
CMA1 P23946 2/20 0.59
MASP2 O00187 1/20 0.54
ACP3 P15309 1/20 0.46
KMT2A Q03164 2/20 0.44
ACHE P22303 2/20 0.42
DRD2 P14416 1/20 0.42
DRD4 P21917 1/20 0.42
SLC6A2 P23975 1/20 0.41
SLC6A4 P31645 1/20 0.41
ALDH1A1 P00352 2/20 0.40
NPC1 O15118 1/20 0.40
GAA P10253 1/20 0.40
RAB9A P51151 1/20 0.40
BCHE P06276 2/20 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
SCHEMBL1614368 0.86 CTSG (0.63) CTSGCMA1MASP2ACP3DRD4
SCHEMBL1614713 0.85 CTSG (0.62) CTSGCMA1MASP2ACP3DRD2
SCHEMBL31211679 0.85 CTSG (0.68) CTSGCMA1MASP2ACP3DRD2
SCHEMBL1613656 0.85 CTSG (0.68) CTSGCMA1MASP2ACP3DRD2
SCHEMBL4452560 0.84 CTSG (0.81) CTSGCMA1MASP2ACP3NPC1
SCHEMBL1614758 0.83 CTSG (0.56) CTSGCMA1MASP2ACP3DRD2
SCHEMBL4186282 0.79 CTSG (0.55) CTSGCMA1MASP2ACP3NPC1
SCHEMBL4449584 0.79 CTSG (0.47) CTSGCMA1MASP2ACP3
SCHEMBL4449604 0.79 CTSG (0.47) CTSGCMA1MASP2ACP3
SCHEMBL1614578 0.78 CTSG (0.76) CTSGCMA1MASP2ACP3DRD4

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 9 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8461195-B2 Phosphonic acid compounds as inhibitors of serine proteases JANSSEN PHARMACEUTICA N.V. (BE) 2013-06-11 US claimed
US-20110319363-A1 NOVEL PHOSPHONIC ACID COMPOUNDS AS INHIBITORS OF SERINE PROTEASES GRECO MICHAEL N (US) 2011-12-29 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

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 251/4885CMA1 137/4885MASP2 31/4885
US-20030195172-A1 Novel phosphonic acid compounds as inhibitors of serine proteases HPN, PRSS1, SERPINB1 CTSG 251/4885CMA1 137/4885MASP2 31/4885
US-20110319363-A1 NOVEL PHOSPHONIC ACID COMPOUNDS AS INHIBITORS OF SERINE PROTEASES HPN, PRSS1, SERPINB1 CTSG 251/4885CMA1 137/4885MASP2 31/4885
US-20090054319-A1 Methods and Compositions for the Treatment of Hypertension and Gastrointestinal Disorders PTGIS, PTGIR, GRPR CTSG 1249/4885CMA1 313/4885MASP2 3443/4885

“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.