SCHEMBL3318790

SCHEMBL3318790

O=C(N[C@@H](Cc1ccc2nc(-c3ccccc3[N+](=O)[O-])ccc2c1)C(=O)O)c1c(F)cccc1F

nearest known ligand 0.56

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 6/20 0.56
ITGAV P06756 1/20 0.56
ALB P02768 2/20 0.47
IL2 P60568 2/20 0.47
ITGA4 P13612 7/20 0.46
ITGB2 P05107 4/20 0.43
ICAM1 P05362 4/20 0.43
ITGAL P20701 4/20 0.43
PTPN2 P17706 1/20 0.43
PTPN1 P18031 1/20 0.43
CDC25B P30305 1/20 0.43
ITGB7 P26010 3/20 0.40
PIN1 Q13526 2/20 0.40
CA2 P00918 1/20 0.40
ITGB3 P05106 1/20 0.39
ITGA2B P08514 1/20 0.39

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
SCHEMBL3317071 0.90 ITGB1 (0.71) ITGB1ITGAVITGA4ITGB7
SCHEMBL3315024 0.87 ITGB1 (0.54) ITGB1ITGAVITGA4PTPN1ITGB7
SCHEMBL27602604 0.86 ITGB1 (0.63) ITGB1ITGAVITGA4ITGB2ICAM1
SCHEMBL3314476 0.86 ITGB1 (0.63) ITGB1ITGAVITGA4ITGB2ICAM1
SCHEMBL4625242 0.84 ITGB1 (0.60) ITGB1ITGAVALBIL2ITGA4
SCHEMBL6141055 0.83 ITGB1 (0.38) ITGB1ITGAVALBIL2PTPN1
SCHEMBL3316690 0.80 ITGB1 (0.85) ITGB1ITGAVALBIL2ITGA4
SCHEMBL3313977 0.80 ITGB1 (0.81) ITGB1ITGAVITGA4ITGB7
SCHEMBL3315359 0.79 ITGB1 (0.80) ITGB1ITGAVALBIL2ITGA4
SCHEMBL3314938 0.79 ITGB1 (0.53) ITGB1ITGAVALBITGA4ITGB2

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 11 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

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 781/4885ITGAV 425/4885ALB 3380/4885
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 274/4885ITGAV 65/4885ALB 2286/4885

“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.