SCHEMBL6513134

SCHEMBL6513134

O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(-c2ccccc2)cc1

nearest known ligand 0.68

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CA2 P00918 5/20 0.68
CA1 P00915 4/20 0.68
PTPN1 P18031 2/20 0.67
HPGDS O60760 1/20 0.62
CTSL P07711 1/20 0.60
CA12 O43570 1/20 0.59
CA9 Q16790 1/20 0.59
ITGB1 P05556 2/20 0.58
ITGA4 P13612 2/20 0.58
CTSB P07858 1/20 0.57
CTSS P25774 1/20 0.57
CTSK P43235 1/20 0.57
L3MBTL1 Q9Y468 1/20 0.57
ITGB7 P26010 1/20 0.57
MME P08473 4/20 0.57
ACE P12821 4/20 0.57
CPA1 P15085 3/20 0.57
ACE2 Q9BYF1 3/20 0.57

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
SCHEMBL3497780 0.93 PTPN1 (0.72) CA2CA1PTPN1HPGDSCTSL
SCHEMBL8520566 0.93 PTPN1 (0.72) CA2CA1PTPN1HPGDSCTSL
SCHEMBL3404637 0.93 CA2 (0.69) CA2CA1PTPN1CTSLCA12
SCHEMBL8667639 0.93 CA2 (0.69) CA2CA1PTPN1CTSLCA12
SCHEMBL5793343 0.93 CA2 (0.69) CA2CA1PTPN1CTSLCA12
SCHEMBL8671997 0.93 CA2 (0.77) CA2CA1PTPN1CTSLCA12
SCHEMBL4054764 0.93 CA2 (0.77) CA2CA1PTPN1CTSLCA12
SCHEMBL4054766 0.93 CA2 (0.77) CA2CA1PTPN1CTSLCA12
SCHEMBL10033681 0.91 PTPN1 (0.69) CA2CA1PTPN1ITGB1ITGA4
SCHEMBL6857183 0.91 PTPN1 (0.69) CA2CA1PTPN1ITGB1ITGA4

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-20050215598-A1 Phenylalanine derivatives CELLTECH R&D LTD. (GB) 2005-09-29 US disclosed
EP-1056714-B1 PHENYLALANINE DERIVATIVES AS INHIBITORS OF ALPHA4 INTEGRINS CELLTECH THERAPEUTICS LTD (GB) 2004-08-11 EP disclosed
US-20030166691-A1 Phenylalanine derivatives ARCHIBALD SARAH CATHERINE (GB) 2003-09-04 US disclosed
US-6555562-B1 2-Carboxybenzoyl-(N'-3,5-dichloroisonicotinoyl)-L-4aminophenyl alanine, for example; inhibit the binding of alpha-4 integrins to their ligands, use to treat immune or inflammatory disorders CELLTECH R&D LIMITED (GB) 2003-04-29 US disclosed
EP-1056714-A1 PHENYLALANINE DERIVATIVES AS INHIBITORS OF ALPHA4 INTEGRINS CELLTECH THERAPEUTICS LIMITED (GB) 2000-12-06 EP disclosed
WO-1999043642-A1 PHENYLALANINE DERIVATIVES AS INHIBITORS OF ALPHA4 INTEGRINS CELLTECH THERAPEUTICS LIMITED (GB) 1999-09-02 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-20030166691-A1 Phenylalanine derivatives VCAM1, PAH, ITGB4 CA2 2829/4885CA1 3242/4885PTPN1 492/4885
US-20050215598-A1 Phenylalanine derivatives PAH, ITGB4, VCAM1 CA2 2980/4885CA1 3032/4885PTPN1 502/4885

“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.