Sugi Predict

Sugi Predict / Compounds / SCHEMBL3834743

SCHEMBL3834743

SCHEMBL3834743

O=C(Nc1ccc(C(CC2CCCO2)[C@H](NC2=C(Br)C(=O)C23CCCCC3)C(=O)O)cc1)c1c(Cl)cncc1Cl

nearest known ligand 0.39

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ ITGB1 P05556 16/20 0.39
▸ ITGA4 P13612 16/20 0.39
▸ TAAR1 Q96RJ0 1/20 0.38
▸ NPC1 O15118 1/20 0.34
▸ RAB9A P51151 1/20 0.34
▸ KDM4E B2RXH2 1/20 0.34
▸ ALDH1A1 P00352 1/20 0.34
▸ LMNA P02545 1/20 0.34
▸ MAPT P10636 1/20 0.34
▸ HPGD P15428 1/20 0.34
▸ SMN1; SMN2 Q16637 1/20 0.34
▸ NPSR1 Q6W5P4 1/20 0.34

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
SCHEMBL3837038 0.88 ITGB1 (0.39) ITGB1ITGA4
SCHEMBL3830921 0.85 ITGB1 (0.44) ITGB1ITGA4
SCHEMBL3834930 0.85 ITGB1 (0.44) ITGB1ITGA4
SCHEMBL3837016 0.85 ITGB1 (0.44) ITGB1ITGA4
SCHEMBL3830525 0.83 ITGB1 (0.42) ITGB1ITGA4
SCHEMBL3837045 0.83 ITGB1 (0.46) ITGB1ITGA4
SCHEMBL3833188 0.83 ITGB1 (0.42) ITGB1ITGA4
SCHEMBL3836476 0.83 ITGB1 (0.41) ITGB1ITGA4
SCHEMBL3835507 0.82 ITGB1 (0.46) ITGB1ITGA4
SCHEMBL3831344 0.81 ITGB1 (0.39) ITGB1ITGA4

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-7531549-B2 Phenylalanine enamide derivatives UCB PHARMA, S.A. (BE) 2009-05-12 — — US claimed
EP-1370531-A1 PHENYLALANINE ENAMIDE DERIVATIVES POSSESSING A CYCLOBUTENE GROUP, FOR USE AS INTEGRIN INHIBITORS Celltech R & D Limited (GB) 2003-12-17 — — EP claimed
WO-2002068393-A1 PHENYLALANINE ENAMIDE DERIVATIVES POSSESSING A CYCLOBUTENE GROUP, FOR USE AS INTEGRIN INHIBITORS CELLTECH R & D LIMITED (GB) 2002-09-06 — — WO claimed
US-7531549-B2 Phenylalanine enamide derivatives UCB PHARMA, S.A. (BE) 2009-05-12 — — US disclosed
US-20070167483-A1 2-[(2-Isopropylsulfanyl-3-oxo-spiro[3.5]non-1-en-1-yl)amino]-3-[4-([2,7]naphthyridin-1-ylamino)phenyl]propanoic acid; compounds can inhibit the binding of integrins to their ligands and are of use in the prophylaxis and treatment of immuno or inflammatory disorders UCB PHARMA S.A. (BE) 2007-07-19 — — US disclosed
US-20070027174-A1 Phenylalanine Enamide Derivatives CELLTECH R&D LIMITED 2007-02-01 — — 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 (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-20070027174-A1 Phenylalanine Enamide Derivatives PAH, HRH3, AGTR2 ITGB1 77/4885ITGA4 462/4885TAAR1 956/4885
US-20070167483-A1 2-[(2-Isopropylsulfanyl-3-oxo-spiro[3.5]non-1-en-1-yl)amino]-3-[4-([2,7]naphthyridin-1-ylamino)phenyl]propanoic acid; compounds can inhibit the binding of integrins to their ligands and are of use in the prophylaxis and treatment of immuno or inflammatory disorders ITGB2, VCAM1, ITGB1 ITGB1 3/4885ITGA4 40/4885TAAR1 2033/4885

“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.