SCHEMBL4189774

SCHEMBL4189774

CC(C)(C)C1CCC(CNC(=O)c2cc3ccccc3cc2C(=O)C(c2cccc3ccccc23)P(=O)(O)O)CC1

nearest known ligand 0.52

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CTSG P08311 9/20 0.52
MASP2 O00187 1/20 0.49
CMA1 P23946 4/20 0.48
ACP3 P15309 2/20 0.47
NPC1 O15118 1/20 0.42
F10 P00742 1/20 0.42
PRSS1 P07477 1/20 0.42
ACACB O00763 5/20 0.41
ACACA Q13085 4/20 0.41
CYP1A2 P05177 1/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2C9 P11712 1/20 0.40
DRD2 P14416 1/20 0.39
DRD4 P21917 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
SCHEMBL4186282 0.89 CTSG (0.55) CTSGMASP2CMA1ACP3NPC1
SCHEMBL4200589 0.88 NPC1 (0.56) CTSGMASP2CMA1ACP3NPC1
SCHEMBL1614758 0.85 CTSG (0.56) CTSGMASP2CMA1ACP3NPC1
SCHEMBL31211679 0.81 CTSG (0.68) CTSGMASP2CMA1ACP3NPC1
SCHEMBL1613656 0.81 CTSG (0.68) CTSGMASP2CMA1ACP3NPC1
SCHEMBL4189780 0.81 CTSG (0.70) CTSGMASP2CMA1ACP3
SCHEMBL1614368 0.78 CTSG (0.63) CTSGMASP2CMA1ACP3NPC1
SCHEMBL1614713 0.78 CTSG (0.62) CTSGMASP2CMA1ACP3NPC1
SCHEMBL1613496 0.77 CTSG (0.51) CTSGMASP2CMA1ACP3
SCHEMBL1613511 0.77 CTSG (0.51) 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 8 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8247599-B2 Phosphonic acid compounds as inhibitors of serine proteases ORTHO-MCNEIL PHARMACEUTICAL, INC. (US) 2012-08-21 US claimed
US-20090118235-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
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 251/4885MASP2 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-20090118235-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.