SCHEMBL9912463

SCHEMBL9912463

Cn1nc(Cc2ccccc2)c(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC(F)(F)F)c1[N+](=O)[O-]

nearest known ligand 0.40

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PPARA Q07869 3/20 0.40
PPARG P37231 2/20 0.40
EPHX2 P34913 1/20 0.39
AKT1 P31749 1/20 0.39
CTSS P25774 3/20 0.38
CTSK P43235 2/20 0.38
CTSL P07711 1/20 0.38
CTSB P07858 1/20 0.38
MAOA P21397 1/20 0.38
ACE P12821 1/20 0.37
KLK5 Q9Y337 1/20 0.37
SCN9A Q15858 2/20 0.36
ITGA4 P13612 1/20 0.36
ITGB7 P26010 1/20 0.36
TACR1 P25103 1/20 0.36
ATM Q13315 1/20 0.36
PTPRB P23467 1/20 0.36

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
SCHEMBL9912455 0.89 PPARA (0.48) PPARAPPARGAKT1CTSSCTSK
SCHEMBL9912561 0.85 PPARA (0.40) PPARAPPARGEPHX2AKT1CTSS
SCHEMBL9912513 0.76 SCN9A (0.42) PPARAPPARGAKT1CTSSCTSK
SCHEMBL14052950 0.75 ACE (0.39) PPARAPPARGEPHX2AKT1CTSS
SCHEMBL14124975 0.75 ALDH1A1 (0.41) AKT1CTSSCTSKCTSLCTSB
SCHEMBL9912547 0.75 AAK1 (0.46) MAOAITGA4ITGB7
SCHEMBL9912541 0.74 BCL2 (0.40) PPARAPPARGEPHX2AKT1CTSS
SCHEMBL9912557 0.73 PPARA (0.48) PPARAPPARGAKT1CTSSCTSK
SCHEMBL9912465 0.70 PPARG (0.35) PPARAPPARGCTSSCTSKACE
SCHEMBL30684523 0.69 CTSS (0.48) PPARAPPARGCTSSCTSKCTSL

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8933095-B2 KAT II inhibitors PFIZER INC. (US) 2015-01-13 US disclosed
US-8933095-B2 KAT II inhibitors PFIZER INC. (US) 2015-01-13 US disclosed
US-8933095-B2 KAT II inhibitors PFIZER INC. (US) 2015-01-13 US disclosed
EP-2646443-B1 KAT II INHIBITORS PFIZER (US) 2014-09-24 EP disclosed
EP-2646443-B1 KAT II INHIBITORS PFIZER (US) 2014-09-24 EP disclosed
US-20140057938-A1 KAT ll INHIBITORS PFIZER INC. (US) 2014-02-27 US disclosed
US-20140057938-A1 KAT ll INHIBITORS PFIZER INC. (US) 2014-02-27 US disclosed
US-20140057938-A1 KAT ll INHIBITORS PFIZER INC. (US) 2014-02-27 US disclosed
US-8598200-B2 KAT II inhibitors PFIZER INC. (US) 2013-12-03 US disclosed
US-20120302599-A1 KAT ll INHIBITORS PFIZER INC 2012-11-29 US disclosed
US-20120302599-A1 KAT ll INHIBITORS PFIZER INC 2012-11-29 US disclosed
US-20120302599-A1 KAT ll INHIBITORS PFIZER INC 2012-11-29 US disclosed
WO-2012073143-A1 KAT II INHIBITORS PFIZER INC. (US) 2012-06-07 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 (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-20140057938-A1 KAT ll INHIBITORS KAT2A, KAT7, KAT5 PPARA 2262/4885PPARG 1504/4885EPHX2 4630/4885
US-20120302599-A1 KAT ll INHIBITORS KAT2A, KAT7, KAT5 PPARA 2262/4885PPARG 1504/4885EPHX2 4630/4885

“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.