Sugi Predict

Sugi Predict / Compounds / SCHEMBL3314938

SCHEMBL3314938

SCHEMBL3314938

CS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccc3nc(-c4ccccc4[N+](=O)[O-])ccc3c2)C(=O)O)c(Cl)c1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ITGB1 P05556 11/20 0.53
▸ ITGA4 P13612 10/20 0.53
▸ ITGAV P06756 1/20 0.50
▸ ITGB7 P26010 5/20 0.46
▸ ITGB2 P05107 2/20 0.42
▸ ICAM1 P05362 2/20 0.42
▸ ITGAL P20701 2/20 0.42
▸ CA2 P00918 1/20 0.41
▸ USP28 Q96RU2 2/20 0.40
▸ BCL2 P10415 2/20 0.38
▸ PIN1 Q13526 2/20 0.38
▸ ALB P02768 1/20 0.37
▸ HTR1A P08908 1/20 0.37
▸ SLC6A2 P23975 1/20 0.37
▸ PDE4A P27815 1/20 0.37
▸ OPRM1 P35372 1/20 0.37
▸ DRD3 P35462 1/20 0.37
▸ HTR2B P41595 1/20 0.37
▸ SLC6A3 Q01959 1/20 0.37
▸ PDE4D Q08499 1/20 0.37

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
SCHEMBL3317700 0.87 ITGB1 (0.55) ITGB1ITGA4ITGAVITGB7CA2
SCHEMBL3318016 0.86 ITGB1 (0.55) ITGB1ITGA4ITGAVITGB7CA2
SCHEMBL3316296 0.85 ITGB1 (0.54) ITGB1ITGA4ITGAVITGB7ITGB2
SCHEMBL3316023 0.85 ITGB1 (0.70) ITGB1ITGA4ITGAVITGB7CA2
SCHEMBL6141756 0.85 ITGB1 (0.36) ITGB1ITGA4ITGAVITGB7USP28
SCHEMBL3317071 0.84 ITGB1 (0.71) ITGB1ITGA4ITGAVITGB7
SCHEMBL3314172 0.84 ITGB1 (0.54) ITGB1ITGA4ITGAVITGB7CA2
SCHEMBL3314912 0.83 ITGB1 (0.60) ITGB1ITGA4ITGAVITGB7CA2
SCHEMBL3314476 0.82 ITGB1 (0.63) ITGB1ITGA4ITGAVITGB7ITGB2
SCHEMBL27602604 0.82 ITGB1 (0.63) ITGB1ITGA4ITGAVITGB7ITGB2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7638630-B2 Very Late Antigen-4 dependent inflammatory disease; asthma, allergic rhinitis, sinusitis, conjunctivitis, food allergy, inflammatory skin disorders, autoimmune disorders, or atherosclerosis, inflammatory skin disorder; methyl 3-[2-(2,6-dichlorophenyl)-6-quinolinyl]-2-hydroxy-2-propenoate UCB PHARMA S.A. (BE) 2009-12-29 — — US claimed
US-20080064720-A1 2,6-Quinolinyl And 2,6-Naphthyl Derivatives, Processes For Preparing Them And Their Uses As Vla-4 Inhibitors UCB, S.A. (BE) 2008-03-13 — — US claimed
EP-1501801-B1 2,6-QUINOLINYL AND 2,6-NAPHTHYL DERIVATIVES AND THEIR USE IN THE TREATMENT OF VLA-4 DEPENDENT DISEASES UCB PHARMA SA (BE) 2008-01-23 — — EP claimed
EP-1870402-A1 2,6-quinolinyl and 2,6-naphthyl derivatives, processes for preparing them and their uses as VLA-4 inhibitors UCB Pharma, S.A. (BE) 2007-12-26 — — EP claimed
EP-1501801-A1 2,6-QUINOLINYL AND 2,6-NAPHTHYL DERIVATIVES, PROCESSES FOR PREPARING THEM AND THEIR USES AS VLA-4 INHIBITORS UCB, S.A. (BE) 2005-02-02 — — EP claimed
WO-2003093237-A1 2,6-QUINOLINYL AND 2,6-NAPHTHYL DERIVATIVES, PROCESSES FOR PREPARING THEM AND THEIR USES AS VLA-4 INHIBITORS UCB, S.A. (BE) 2003-11-13 — — WO claimed
US-20100105681-A1 2,6-QUINOLINYL AND 2,6-NAPHTHYL DERIVATIVES, PROCESSES FOR PREPARING THEM AND THEIR USES AS VLA-4 INHIBITORS LASSOIE MARIE-AGNES 2010-04-29 — — US disclosed
US-7638630-B2 Very Late Antigen-4 dependent inflammatory disease; asthma, allergic rhinitis, sinusitis, conjunctivitis, food allergy, inflammatory skin disorders, autoimmune disorders, or atherosclerosis, inflammatory skin disorder; methyl 3-[2-(2,6-dichlorophenyl)-6-quinolinyl]-2-hydroxy-2-propenoate UCB PHARMA S.A. (BE) 2009-12-29 — — US disclosed
US-20080064720-A1 2,6-Quinolinyl And 2,6-Naphthyl Derivatives, Processes For Preparing Them And Their Uses As Vla-4 Inhibitors UCB, S.A. (BE) 2008-03-13 — — US disclosed
EP-1501801-B1 2,6-QUINOLINYL AND 2,6-NAPHTHYL DERIVATIVES AND THEIR USE IN THE TREATMENT OF VLA-4 DEPENDENT DISEASES UCB PHARMA SA (BE) 2008-01-23 — — EP disclosed
EP-1870402-A1 2,6-quinolinyl and 2,6-naphthyl derivatives, processes for preparing them and their uses as VLA-4 inhibitors UCB Pharma, S.A. (BE) 2007-12-26 — — EP disclosed
EP-1501801-A1 2,6-QUINOLINYL AND 2,6-NAPHTHYL DERIVATIVES, PROCESSES FOR PREPARING THEM AND THEIR USES AS VLA-4 INHIBITORS UCB, S.A. (BE) 2005-02-02 — — EP disclosed
WO-2003093237-A1 2,6-QUINOLINYL AND 2,6-NAPHTHYL DERIVATIVES, PROCESSES FOR PREPARING THEM AND THEIR USES AS VLA-4 INHIBITORS UCB, S.A. (BE) 2003-11-13 — — 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-20080064720-A1 2,6-Quinolinyl And 2,6-Naphthyl Derivatives, Processes For Preparing Them And Their Uses As Vla-4 Inhibitors VCAM1, HRH4, LTA4H ITGB1 781/4885ITGA4 29/4885ITGAV 425/4885
US-20100105681-A1 2,6-QUINOLINYL AND 2,6-NAPHTHYL DERIVATIVES, PROCESSES FOR PREPARING THEM AND THEIR USES AS VLA-4 INHIBITORS SCN4A, NECTIN4, VPS4B ITGB1 274/4885ITGA4 10/4885ITGAV 65/4885

“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.