Sugi Predict

Sugi Predict / Compounds / SCHEMBL4070078

SCHEMBL4070078

SCHEMBL4070078

COC(=O)[C@H](Cc1ccc(C=CCc2cccc(N(C)C(=O)OC(C)(C)C)n2)s1)NC(=O)OC(C)(C)C

nearest known ligand 0.35

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ KLK5 Q9Y337 1/20 0.35
▸ CTSS P25774 7/20 0.35
▸ CTSK P43235 7/20 0.35
▸ TACR1 P25103 2/20 0.34
▸ MAP4K1 Q92918 2/20 0.34
▸ GSTP1 P09211 1/20 0.32
▸ GSTM2 P28161 1/20 0.32
▸ EPHX2 P34913 1/20 0.32
▸ PTPN1 P18031 1/20 0.32
▸ CTSL P07711 2/20 0.32
▸ NFKB1 P19838 1/20 0.32
▸ NFKB2 Q00653 1/20 0.32
▸ RELA Q04206 1/20 0.32
▸ JAK3 P52333 1/20 0.32
▸ BTK Q06187 1/20 0.32
▸ SCN9A Q15858 2/20 0.32

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
SCHEMBL4070076 1.00 KLK5 (0.35) KLK5CTSSCTSKTACR1MAP4K1
SCHEMBL4940782 0.94 PTPN1 (0.39) CTSSCTSKPTPN1CTSLSCN9A
SCHEMBL4940785 0.94 PTPN1 (0.39) CTSSCTSKPTPN1CTSLSCN9A
SCHEMBL4240414 0.84 KLK5 (0.42) KLK5CTSSCTSKEPHX2PTPN1
SCHEMBL4240416 0.84 KLK5 (0.42) KLK5CTSSCTSKEPHX2PTPN1
SCHEMBL4064751 0.83 ITGAV (0.42) KLK5CTSSCTSKTACR1GSTP1
SCHEMBL4068719 0.83 KLK5 (0.35) KLK5CTSSCTSKTACR1PTPN1
SCHEMBL4068714 0.83 KLK5 (0.35) KLK5CTSSCTSKTACR1PTPN1
SCHEMBL4787966 0.77 ITGB1 (0.49) CTSSCTSKPTPN1CTSLSCN9A
SCHEMBL4541698 0.76 KLK5 (0.41) KLK5CTSSCTSKEPHX2PTPN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2049490-A1 N-(BENZOYL)-O- [2- (PYRIDIN- 2 -YLAMINO) ETHYL]-L-TYROSINE DERIVATIVES AND RELATED COMPOUNDS AS A5B1 ANTAGONISTS FOR THE TREATMENT OF SOLID TUMORS Astra Zeneca AB (SE) 2009-04-22 — — EP disclosed
WO-2008125811-A1 N-[HETEROARYLCARBONYL]-S-THIENYL-L-ALANINE DERIVATIVES AS α5β1 ANTAGONISTS ASTRAZENECA AB (SE) 2008-10-23 — — WO disclosed
US-20080255183-A1 N-[HETEROARYLCARBONYL]-3-THIENYL-L-ALANINE DERIVATIVES AS a5beta1 ANTAGONISTS ASTRAZENECA AB (SE) 2008-10-16 — — US 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

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-20080255183-A1 N-[HETEROARYLCARBONYL]-3-THIENYL-L-ALANINE DERIVATIVES AS a5beta1 ANTAGONISTS ITGA2B, ITGB1, ITGB5 KLK5 3351/4885CTSS 3453/4885CTSK 3973/4885
US-20080045521-A1 PHENYLALANINE DERIVATIVES ITGB5, ITGB1, ITGA2B KLK5 2412/4885CTSS 3550/4885CTSK 4160/4885

“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.