SCHEMBL3935722

SCHEMBL3935722

CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PPARG P37231 1/20 0.56
PPARA Q07869 1/20 0.56
ITGA4 P13612 1/20 0.48
ITGB7 P26010 1/20 0.48
CTSS P25774 6/20 0.47
CTSK P43235 5/20 0.47
CYP1A2 P05177 1/20 0.46
CYP2C9 P11712 1/20 0.46
CYP2C19 P33261 1/20 0.46
HTT P42858 1/20 0.46
ALDH1A1 P00352 2/20 0.46
MAPT P10636 2/20 0.46
CTSL P07711 1/20 0.46
CTSB P07858 1/20 0.46
ITGB3 P05106 1/20 0.44
ITGA2B P08514 1/20 0.44
ACE P12821 1/20 0.44
GAA P10253 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
KLK5 Q9Y337 1/20 0.43

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
SCHEMBL1620272 1.00 PPARG (0.56) PPARGPPARAITGA4ITGB7CTSS
SCHEMBL13913371 1.00 PPARG (0.56) PPARGPPARAITGA4ITGB7CTSS
SCHEMBL30912525 0.92 PPARG (0.59) PPARGPPARAITGA4ITGB7CTSS
SCHEMBL3784750 0.92 PPARG (0.59) PPARGPPARAITGA4ITGB7CTSS
SCHEMBL6674404 0.92 PPARG (0.59) PPARGPPARAITGA4ITGB7CTSS
SCHEMBL19212613 0.91 PPARG (0.58) PPARGPPARAITGA4ITGB7CTSS
SCHEMBL3319460 0.91 PPARG (0.58) PPARGPPARAITGA4ITGB7CTSS
SCHEMBL2728823 0.91 PPARG (0.58) PPARGPPARAITGA4ITGB7CTSS
SCHEMBL28209015 0.89 PPARG (0.52) PPARGPPARAITGA4ITGB7CTSS
SCHEMBL31213493 0.88 CTSS (0.54) PPARGPPARAITGA4ITGB7CTSS

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 29 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-107935875-B Method for synthesizing melphalan 兆科(广州)肿瘤药物有限公司 2020-07-24 CN claimed
CN-107935875-A A kind of synthetic method of melphalan 兆科药业(广州)有限公司 2018-04-20 CN claimed
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
CN-107935875-B Method for synthesizing melphalan 兆科(广州)肿瘤药物有限公司 2020-07-24 CN disclosed
CN-107935875-A A kind of synthetic method of melphalan 兆科药业(广州)有限公司 2018-04-20 CN disclosed
CN-101006097-B Vla-4 antagonists MERCK SHARP & DOHME 2012-07-11 CN disclosed
US-7884204-B2 such as (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-hydroxy-1-methyl-2-oxo-1,2-dihydro-3-quinolinyl)phenyl]propionic acid, used for the teratment of inflammatory diseases, arthritis, inflammatory bowel diseases, lupus, multiple syndrome, asthma, psoriasis, allergies, diabetes and cardiovascular diseases AJINOMOTO CO., INC. (JP) 2011-02-08 US disclosed
US-7884204-B2 such as (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-hydroxy-1-methyl-2-oxo-1,2-dihydro-3-quinolinyl)phenyl]propionic acid, used for the teratment of inflammatory diseases, arthritis, inflammatory bowel diseases, lupus, multiple syndrome, asthma, psoriasis, allergies, diabetes and cardiovascular diseases AJINOMOTO CO., INC. (JP) 2011-02-08 US disclosed
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-20090069376-A1 VLA-4 Antagonists MERCK SHARP & DOHME CORP. 2009-03-12 US disclosed
US-20090069376-A1 VLA-4 Antagonists MERCK SHARP & DOHME CORP. 2009-03-12 US disclosed
CN-101006097-A VLA-4 antagonists MERCK & CO INC (US) 2007-07-25 CN disclosed
CN-1930147-A VLA-4 antagonists MERCK & CO INC (US) 2007-03-14 CN disclosed
WO-2006115918-A2 VLA-4 ANTAGONISTS MERCK & CO., INC. (US) 2006-11-02 WO 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
US-6265418-B1 ANTICOAGULANTS UBE INDUSTRIES, LTD. (JP) 2001-07-24 US disclosed
EP-1020467-A1 N-ACYLAMINO ACID AMIDE COMPOUNDS AND INTERMEDIATES FOR PREPARATION THEREOF UBE INDUSTRIES LIMITED (JP) 2000-07-19 EP disclosed
EP-0879227-A1 TYROSIN-DERIVATE AS ALPHA-V-INTEGRIN INHIBITORS MERCK PATENT GmbH (DE) 1998-11-25 EP disclosed
WO-1997023451-A1 TYROSIN-DERIVATE AS ALPHA-V-INTEGRIN INHIBITORS MERCK Patent Gesellschaft mit beschränkter Haftung (DE) 1997-07-03 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 (1 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-20090069376-A1 VLA-4 Antagonists VCAM1, SELPLG, ITGB4 PPARG 2001/4885PPARA 366/4885ITGA4 4/4885

“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.