SCHEMBL71909

SCHEMBL71909

O=C(Nc1ccc(CC(=O)C(O[C@H]2CC[C@H](C(=O)O)CC2)(N2CCCC2)N2CCN(CC(F)(F)F)CC2)cc1Cl)c1csc2ccccc12

nearest known ligand 0.44

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 16/20 0.44
ITGA4 P13612 16/20 0.44
DRD2 P14416 1/20 0.34
DRD3 P35462 1/20 0.34
C5AR1 P21730 1/20 0.33
PIK3CA P42336 1/20 0.33

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
SCHEMBL71910 1.00 ITGB1 (0.44) ITGB1ITGA4DRD2DRD3C5AR1
SCHEMBL70896 0.92 ITGB1 (0.40) ITGB1ITGA4PIK3CA
SCHEMBL70895 0.92 ITGB1 (0.40) ITGB1ITGA4PIK3CA
SCHEMBL72655 0.92 ITGB1 (0.37) ITGB1ITGA4
SCHEMBL72656 0.92 ITGB1 (0.37) ITGB1ITGA4
SCHEMBL71785 0.91 ITGB1 (0.46) ITGB1ITGA4C5AR1
SCHEMBL71784 0.91 ITGB1 (0.46) ITGB1ITGA4C5AR1
SCHEMBL71954 0.87 ITGB1 (0.44) ITGB1ITGA4PIK3CA
SCHEMBL73206 0.87 ITGB1 (0.45) ITGB1ITGA4
SCHEMBL73205 0.87 ITGB1 (0.45) 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
EP-1961750-B1 VLA-4 INHIBITORY DRUG DAIICHI SANKYO CO LTD (JP) 2013-09-18 EP disclosed
US-20130065882-A1 VLA-4 inhibitory drug MACHINAGA NOBUO (JP) 2013-03-14 US disclosed
US-20120157437-A1 VLA-4 INHIBITORY DRUG DAIICHI SANKYO COMPANY, LIMITED (JP) 2012-06-21 US disclosed
US-8129366-B2 VLA-4 inhibitory drug DAIICHI SANKYO COMPANY, LIMITED (JP) 2012-03-06 US disclosed
US-20090233901-A1 VLA-4 INHIBITORY DRUG DAIICHI SANKYO COMPANY, LIMITED (JP) 2009-09-17 US disclosed
EP-1961750-A1 VLA-4 INHIBITORY DRUG Daiichi Sankyo Company, Limited (JP) 2008-08-27 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 (3 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-20120157437-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 ITGB1 16/4885ITGA4 3/4885DRD2 897/4885
US-20130065882-A1 VLA-4 inhibitory drug VCAM1, ITGB4, ITGA4 ITGB1 13/4885ITGA4 3/4885DRD2 1058/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 ITGB1 22/4885ITGA4 3/4885DRD2 1577/4885

“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.