SCHEMBL5261105

SCHEMBL5261105

COC(=O)C(Cc1ccc(-c2ccccc2C#N)cc1)NC(=O)OC(C)(C)C

nearest known ligand 0.72

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PTPN1 P18031 1/20 0.72
CTSS P25774 11/20 0.60
CTSK P43235 10/20 0.60
CTSB P07858 4/20 0.54
CTSL P07711 2/20 0.54
KLK5 Q9Y337 1/20 0.52
ITGB1 P05556 1/20 0.51
ITGA4 P13612 1/20 0.51
MME P08473 1/20 0.48
ACE P12821 1/20 0.45
CCKAR P32238 1/20 0.44
CCKBR P32239 1/20 0.44
EPHX2 P34913 1/20 0.44
BCL2 P10415 1/20 0.44

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
SCHEMBL5261103 1.00 PTPN1 (0.72) PTPN1CTSSCTSKCTSBCTSL
SCHEMBL6780479 0.91 PTPN1 (0.85) PTPN1CTSSCTSKCTSBCTSL
SCHEMBL8304409 0.85 CTSS (0.55) PTPN1CTSSCTSKCTSBCTSL
SCHEMBL1826757 0.84 CTSS (0.69) PTPN1CTSSCTSKCTSBCTSL
SCHEMBL2802961 0.84 CTSS (0.69) PTPN1CTSSCTSKCTSBCTSL
SCHEMBL10033679 0.84 CTSS (0.69) PTPN1CTSSCTSKCTSBCTSL
SCHEMBL5262564 0.84 ITGA4 (0.56) PTPN1CTSSCTSKKLK5ITGB1
SCHEMBL1828316 0.84 ITGA4 (0.56) PTPN1CTSSCTSKKLK5ITGB1
SCHEMBL6637197 0.84 PTPN1 (0.54) PTPN1CTSSCTSKCTSBCTSL
SCHEMBL539374 0.84 CTSS (0.62) PTPN1CTSSCTSKCTSBCTSL

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
US-20070238763-A1 Urea derivatives as integrin a4 antagonists LABORATORIOS ALMIRALL, S.A. 2007-10-11 US disclosed
EP-1383750-B1 UREA DERIVATIVES AS INTEGRIN ALPHA 4 ANTAGONISTS ALMIRALL LAB (ES) 2007-09-26 EP disclosed
US-7253171-B2 Urea derivatives as integrin α4 antagonists LABORATORIOS ALMIRALL, S.A. (ES) 2007-08-07 US disclosed
US-20040142982-A1 Urea derivatives as integrin alpha 4 antagonists LABORATORIOS ALMIRALL, S.A. (ES) 2004-07-22 US disclosed
EP-1383750-A2 UREA DERIVATIVES AS INTEGRIN ALPHA 4 ANTAGONISTS Almirall Prodesfarma, S.A. (ES) 2004-01-28 EP disclosed
WO-2002057242-A2 UREA DERIVATIVES AS INTEGRIN ALPHA 4 ANTAGONISTS ALMIRALL PRODESFARMA, S.A. (ES) 2002-07-25 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-20040142982-A1 Urea derivatives as integrin alpha 4 antagonists ITGA4, ITGB4, ITGA1 PTPN1 3546/4885CTSS 3471/4885CTSK 3593/4885
US-20070238763-A1 Urea derivatives as integrin a4 antagonists ITGB4, ITGA4, ITGB7 PTPN1 4408/4885CTSS 3694/4885CTSK 3509/4885

“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.