SCHEMBL3935728

SCHEMBL3935728

CCC(Cc1ccc([N+](=O)[O-])cc1)(NC(=O)OC(C)(C)C)C(=O)O

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PPARG P37231 1/20 0.49
PPARA Q07869 1/20 0.49
ALDH1A1 P00352 5/20 0.42
POLB P06746 1/20 0.42
MMP1 P03956 3/20 0.42
MMP2 P08253 3/20 0.42
MMP9 P14780 3/20 0.42
MMP8 P22894 3/20 0.42
MMP13 P45452 3/20 0.42
MAPK1 P28482 1/20 0.41
NR1D1 P20393 1/20 0.39
MAPT P10636 3/20 0.39
LMNA P02545 1/20 0.39
KDM4E B2RXH2 1/20 0.39
CYP1A2 P05177 1/20 0.39
CYP2C19 P33261 1/20 0.39
ALOX5 P09917 1/20 0.38
NPC1 O15118 1/20 0.38
RAB9A P51151 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38

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
SCHEMBL3935734 1.00 PPARG (0.49) PPARGPPARAALDH1A1POLBMMP1
SCHEMBL2982545 0.84 PTPRB (0.40) PPARGPPARA
SCHEMBL2992285 0.84 PTPRB (0.40) PPARGPPARA
SCHEMBL5147752 0.83 CYP2C19 (0.44) PPARGPPARAALDH1A1POLBMAPT
SCHEMBL6675476 0.82 ALDH1A1 (0.50) PPARGPPARAALDH1A1POLBMMP1
SCHEMBL7742079 0.80 PTPRB (0.42) PPARGPPARAALDH1A1MAPTLMNA
SCHEMBL3936101 0.80 NPC1 (0.49) ALDH1A1POLBMMP1MMP2MMP9
SCHEMBL3936107 0.80 NPC1 (0.49) ALDH1A1POLBMMP1MMP2MMP9
SCHEMBL7742081 0.80 PTPRB (0.42) PPARGPPARAALDH1A1MAPTLMNA
SCHEMBL30083953 0.79 ALDH1A1 (0.48) PPARGPPARAALDH1A1POLBMMP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6420424-B1 ADMINISTERING PHENYLALANINE AMIDE DERIVATIVES (SUCH AS S-ETHYL-2-AMINO-3-(4-CHLOROPHENYL)PROPIONATE HYDROCHLORIDE) TO TREAT ALLERGIC DISORDERS, INCLUDING ASTHMA, RHINITIS, DERMATITUS, AND PRURITIS SMITHKLINE BEECHAM CORPORATION 2002-07-16 US claimed
EP-1691199-B1 METHOD OF PREDICTING SPOT FORMATION ON THE SKIN WITH THE USE OF SPOT SITE-ACCELERATING GENES AS INDICATION AND METHOD OF SCREENING INHIBITOR FOR SPOT FORMATION ON THE SKIN SHISEIDO CO LTD (JP) 2009-04-01 EP disclosed
US-20070249915-A1 Inhibitors SHISEIDO COMPANY, LTD. (JP) 2007-10-25 US disclosed
EP-1691199-A1 METHOD OF PREDICTING SPOT FORMATION ON THE SKIN WITH THE USE OF SPOT SITE-ACCELERATING GENES AS INDICATION AND METHOD OF SCREENING INHIBITOR FOR SPOT FORMATION ON THE SKIN SHISEIDO COMPANY LIMITED (JP) 2006-08-16 EP disclosed
US-6420424-B1 ADMINISTERING PHENYLALANINE AMIDE DERIVATIVES (SUCH AS S-ETHYL-2-AMINO-3-(4-CHLOROPHENYL)PROPIONATE HYDROCHLORIDE) TO TREAT ALLERGIC DISORDERS, INCLUDING ASTHMA, RHINITIS, DERMATITUS, AND PRURITIS SMITHKLINE BEECHAM CORPORATION 2002-07-16 US disclosed