SCHEMBL4546557

SCHEMBL4546557

CC(C)(C)OC(=O)N[C@@H](Cc1cccc(S(C)(=O)=O)c1)C(=O)O

nearest known ligand 0.60

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ACE P12821 2/20 0.60
CTSS P25774 6/20 0.53
CTSK P43235 5/20 0.53
CTSB P07858 4/20 0.53
CTSL P07711 2/20 0.53
PPARA Q07869 2/20 0.50
PPARG P37231 1/20 0.50
PTPN1 P18031 1/20 0.50
ITGB3 P05106 2/20 0.49
ITGA2B P08514 2/20 0.49
ITGB1 P05556 1/20 0.48
ITGAV P06756 1/20 0.48
ITGB5 P18084 1/20 0.48
ABCB1 P08183 1/20 0.48
BCL2 P10415 1/20 0.48
APP P05067 1/20 0.47
MAPK1 P28482 1/20 0.46
ALDH1A1 P00352 1/20 0.46
TSHR P16473 1/20 0.46

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
SCHEMBL28789425 1.00 ACE (0.60) ACECTSSCTSKCTSBCTSL
SCHEMBL29722671 1.00 ACE (0.60) ACECTSSCTSKCTSBCTSL
SCHEMBL23203156 0.90 ACE (0.59) ACECTSSCTSKCTSBCTSL
SCHEMBL10156301 0.90 KLK5 (0.55) ACECTSSCTSKCTSBCTSL
SCHEMBL4546558 0.88 CTSS (0.52) ACECTSSCTSKCTSBCTSL
SCHEMBL31106950 0.88 CTSS (0.52) ACECTSSCTSKCTSBCTSL
SCHEMBL9955453 0.85 ACE (0.59) ACECTSSCTSKCTSBCTSL
SCHEMBL1826278 0.84 ACE (0.58) ACECTSSCTSKCTSBCTSL
SCHEMBL14999575 0.83 ITGB1 (0.45) ACEITGB1ALDH1A1
SCHEMBL2803616 0.83 ACE (0.65) ACECTSSCTSKCTSBCTSL

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-114656379-B Synthesis method of ritalst intermediate 成都道合尔医药技术有限公司 2024-06-04 CN claimed
CN-114656379-A Synthetic method of sitagliptin intermediate 成都道合尔医药技术有限公司 2022-06-24 CN claimed
CN-114656379-B Synthesis method of ritalst intermediate 成都道合尔医药技术有限公司 2024-06-04 CN disclosed
CN-114656379-B Synthesis method of ritalst intermediate 成都道合尔医药技术有限公司 2024-06-04 CN disclosed
CN-117776984-A Preparation method of ritalst intermediate 浙江博崤生物制药有限公司 2024-03-29 CN disclosed
EP-3807268-B1 PROCESS FOR THE PREPARATION OF LIFITEGRAST OLON SPA (IT) 2024-01-24 EP disclosed
US-20230331711-A1 CRYSTALLINE PHARMACEUTICAL AND METHODS OF PREPARATION AND USE THEREOF BAUSCH + LOMB IRELAND LIMITED (IE) 2023-10-19 US disclosed
US-20230331711-A1 CRYSTALLINE PHARMACEUTICAL AND METHODS OF PREPARATION AND USE THEREOF BAUSCH + LOMB IRELAND LIMITED (IE) 2023-10-19 US disclosed
CN-114656379-A Synthetic method of sitagliptin intermediate 成都道合尔医药技术有限公司 2022-06-24 CN disclosed
CN-114656379-A Synthetic method of sitagliptin intermediate 成都道合尔医药技术有限公司 2022-06-24 CN disclosed
US-11345683-B2 Process for the preparation of lifitegrast AUROBINDO PHARMA LTD (IN) 2022-05-31 US disclosed
US-8378105-B2 Crystalline pharmaceutical and methods of preparation and use thereof SARCODE BIOSCIENCE INC. (US) 2013-02-19 US disclosed
US-8378105-B2 Crystalline pharmaceutical and methods of preparation and use thereof SARCODE BIOSCIENCE INC. (US) 2013-02-19 US disclosed
US-8367701-B2 Crystalline pharmaceutical and methods of preparation and use thereof SARCODE BIOSCIENCE INC. (US) 2013-02-05 US disclosed
US-8367701-B2 Crystalline pharmaceutical and methods of preparation and use thereof SARCODE BIOSCIENCE INC. (US) 2013-02-05 US disclosed
US-20120107404-A1 Crystalline Pharmaceutical and Methods of Preparation and Use Thereof SARCODE BIOSCIENCE INC. (US) 2012-05-03 US disclosed
US-8080562-B2 Crystalline pharmaceutical and methods of preparation and use thereof SARCODE BIOSCIENCE INC. (US) 2011-12-20 US disclosed
US-8080562-B2 Crystalline pharmaceutical and methods of preparation and use thereof SARCODE BIOSCIENCE INC. (US) 2011-12-20 US disclosed
US-20110092707-A1 Crystalline Pharmaceutical and Methods of Preparation and Use Thereof SARCODE CORPORATION (US) 2011-04-21 US disclosed
US-20090298869-A1 Crystalline pharmaceutical and methods of preparation and use thereof CITIBANK, N.A., AS NOTES COLLATERAL AGENT 2009-12-03 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 (5 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-11345683-B2 Process for the preparation of lifitegrast LIFR, IDUA, LMTK2 ACE 2136/4885CTSS 2463/4885CTSK 1803/4885
US-20120107404-A1 Crystalline Pharmaceutical and Methods of Preparation and Use Thereof VCAM1, ICAM1, HLA-DRB1 ACE 1043/4885CTSS 658/4885CTSK 978/4885
US-20090298869-A1 Crystalline pharmaceutical and methods of preparation and use thereof VCAM1, ICAM1, HLA-DRB1 ACE 1043/4885CTSS 658/4885CTSK 978/4885
US-20230331711-A1 CRYSTALLINE PHARMACEUTICAL AND METHODS OF PREPARATION AND USE THEREOF VCAM1, ICAM1, HLA-DRB1 ACE 1043/4885CTSS 658/4885CTSK 978/4885
US-20110092707-A1 Crystalline Pharmaceutical and Methods of Preparation and Use Thereof VCAM1, ICAM1, HLA-DRB1 ACE 1043/4885CTSS 658/4885CTSK 978/4885

“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.