Sugi Predict

Sugi Predict / Compounds / SCHEMBL539217

SCHEMBL539217

SCHEMBL539217

COC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)OC(C)(C)C

nearest known ligand 0.67

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ CTSS P25774 7/20 0.67
▸ CTSK P43235 6/20 0.67
▸ HDAC1 Q13547 2/20 0.58
▸ HDAC6 Q9UBN7 2/20 0.58
▸ KLK5 Q9Y337 1/20 0.57
▸ CACNA1B Q00975 1/20 0.53
▸ CTSB P07858 2/20 0.51
▸ CTSL P07711 1/20 0.51
▸ ALDH1A1 P00352 1/20 0.51
▸ MAPT P10636 1/20 0.51
▸ ITGB3 P05106 1/20 0.49
▸ ITGA2B P08514 1/20 0.49
▸ ACE P12821 1/20 0.49
▸ HDAC8 Q9BY41 1/20 0.47
▸ AAK1 Q2M2I8 1/20 0.46
▸ MEN1 O00255 1/20 0.46
▸ KMT2A Q03164 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
SCHEMBL539218 1.00 CTSS (0.67) CTSSCTSKHDAC1HDAC6KLK5
SCHEMBL2706238 1.00 CTSS (0.67) CTSSCTSKHDAC1HDAC6KLK5
SCHEMBL5887609 0.93 CTSS (0.68) CTSSCTSKHDAC1HDAC6KLK5
SCHEMBL5887611 0.93 CTSS (0.68) CTSSCTSKHDAC1HDAC6KLK5
SCHEMBL14884545 0.91 CTSS (0.63) CTSSCTSKHDAC1HDAC6KLK5
SCHEMBL30761056 0.91 CTSS (0.66) CTSSCTSKHDAC1HDAC6KLK5
SCHEMBL5887691 0.90 CTSS (0.64) CTSSCTSKHDAC1HDAC6KLK5
SCHEMBL5887694 0.90 CTSS (0.64) CTSSCTSKHDAC1HDAC6KLK5
SCHEMBL4075089 0.89 KLK5 (0.57) CTSSCTSKHDAC1HDAC6KLK5
SCHEMBL5887476 0.88 CTSS (0.63) CTSSCTSKHDAC1HDAC6KLK5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20250381168-A1 VLA4 INHIBITORS AND USES THEREOF WASHINGTON UNIVERSITY ST LOUIS (US) 2025-12-18 — — US disclosed
EP-3650464-B1 PEPTIDE COMPOUND AND APPLICATION THEREOF, AND COMPOSITION CONTAINING PEPTIDE COMPOUND SHANGPHARMA INNOVATION INC (US) 2025-11-05 — — EP disclosed
EP-4568976-A1 SMALL MOLECULES FOR BORON NEUTRON CAPTURE THERAPY Aviko Radiopharmaceuticals, LLC (US) 2025-06-18 — — EP disclosed
CN-115667219-B Preparation method of (S) -2-amino-3- (4- (2, 3-dimethylpyridine-4-yl) phenyl) methyl propionate diacid salt 杭州中美华东制药有限公司 2024-11-15 — — CN disclosed
CN-115697968-B Preparation method of (S) -2-amino-3- (4- (2, 3-dimethylpyridine-4-yl) phenylpropionic acid methyl ester and salt thereof 杭州中美华东制药有限公司 2024-03-29 — — CN disclosed
US-20240067665-A1 SMALL MOLECULES FOR BORON NEUTRON CAPTURE THERAPY AVIKO RADIOPHARMACEUTICALS LLC (US) 2024-02-29 — — US disclosed
US-20240067665-A1 SMALL MOLECULES FOR BORON NEUTRON CAPTURE THERAPY AVIKO RADIOPHARMACEUTICALS LLC (US) 2024-02-29 — — US disclosed
US-20240067665-A1 SMALL MOLECULES FOR BORON NEUTRON CAPTURE THERAPY AVIKO RADIOPHARMACEUTICALS LLC (US) 2024-02-29 — — US disclosed
WO-2024035871-A1 SMALL MOLECULES FOR BORON NEUTRON CAPTURE THERAPY AVIKO RADIOPHARMACEUTICALS, LLC (US) 2024-02-15 — — WO disclosed
CN-117500789-A Preparation method of pyridine borate 杭州中美华东制药有限公司 2024-02-02 — — CN disclosed
US-20080045521-A1 PHENYLALANINE DERIVATIVES ASTRAZENECA AB (SE) 2008-02-21 — — US disclosed
US-20080045521-A1 PHENYLALANINE DERIVATIVES ASTRAZENECA AB (SE) 2008-02-21 — — US disclosed
WO-2007141473-A1 N-(BENZOYL)-O- [2- (PYRIDIN- 2 -YLAMINO) ETHYL] -L-TYROSINE DERIVATIVES AND RELATED COMPOUNDS AS A5B1 ANTAGONISTS FOR THE TREATMENT OF SOLID TUMORS ASTRAZENECA AB (SE) 2007-12-13 — — WO disclosed
WO-2007141473-A1 N-(BENZOYL)-O- [2- (PYRIDIN- 2 -YLAMINO) ETHYL] -L-TYROSINE DERIVATIVES AND RELATED COMPOUNDS AS A5B1 ANTAGONISTS FOR THE TREATMENT OF SOLID TUMORS ASTRAZENECA AB (SE) 2007-12-13 — — WO disclosed
US-7091373-B2 Production method for biarylalanine SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2006-08-15 — — US disclosed
US-20050148623-A1 Prevent reproduct of aids virus ABBVIE INC. 2005-07-07 — — US disclosed
US-20050131017-A1 HIV protease inhibiting compounds ABBOTT LABORATORIES 2005-06-16 — — US disclosed
US-20040082496-A1 ACE-2 modulating compounds and methods of use thereof MILLENNIUM PHARMACEUTICALS, INC. 2004-04-29 — — US disclosed
US-20040024229-A1 Production method for biarylalanine SUMITOMO CHEMICAL COMPANY, LIMITED 2004-02-05 — — US disclosed
EP-1346971-A1 Production method for biarylalanine SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2003-09-24 — — EP 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 (7 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-20080045521-A1 PHENYLALANINE DERIVATIVES ITGB5, ITGB1, ITGA2B CTSS 3550/4885CTSK 4160/4885HDAC1 3561/4885
US-20040082496-A1 ACE-2 modulating compounds and methods of use thereof ACE, ACE2, AGTR2 CTSS 751/4885CTSK 541/4885HDAC1 236/4885
US-20050148623-A1 Prevent reproduct of aids virus SERPINB1, PRSS1, SERPINA3 CTSS 69/4885CTSK 204/4885HDAC1 957/4885
US-20040024229-A1 Production method for biarylalanine BCAT2, BCAT1, PAH CTSS 1702/4885CTSK 2430/4885HDAC1 1726/4885
US-20050131017-A1 HIV protease inhibiting compounds SERPINB1, HPN, DNPEP CTSS 62/4885CTSK 76/4885HDAC1 552/4885
US-20240067665-A1 SMALL MOLECULES FOR BORON NEUTRON CAPTURE THERAPY NME2, BTD, BLVRB CTSS 1784/4885CTSK 1803/4885HDAC1 1195/4885
US-20250381168-A1 VLA4 INHIBITORS AND USES THEREOF CXCR4, SDF4, ITGB4 CTSS 3720/4885CTSK 3082/4885HDAC1 2445/4885

“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.