SCHEMBL72308

SCHEMBL72308

O=C(Nc1ccc(CC(=O)C(OC2CCC(C(=O)O)CC2)(N2CCCC2)N2CCN(CC(F)(F)F)CC2)cc1Cl)c1nccc2ccccc12

nearest known ligand 0.58

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 16/20 0.58
ITGA4 P13612 16/20 0.58
CCR3 P51677 3/20 0.39
ACKR3 P25106 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
SCHEMBL72307 1.00 ITGB1 (0.58) ITGB1ITGA4CCR3ACKR3
SCHEMBL70254 0.92 ITGB1 (0.49) ITGB1ITGA4CCR3ACKR3
SCHEMBL70255 0.92 ITGB1 (0.49) ITGB1ITGA4CCR3ACKR3
SCHEMBL2430260 0.89 ITGB1 (0.62) ITGB1ITGA4CCR3ACKR3
SCHEMBL2430259 0.89 ITGB1 (0.62) ITGB1ITGA4CCR3ACKR3
SCHEMBL14761279 0.88 ITGB1 (0.58) ITGB1ITGA4CCR3ACKR3
SCHEMBL71717 0.88 ITGB1 (0.58) ITGB1ITGA4CCR3ACKR3
SCHEMBL72524 0.87 ITGB1 (0.44) ITGB1ITGA4
SCHEMBL72525 0.87 ITGB1 (0.44) ITGB1ITGA4
SCHEMBL73206 0.84 ITGB1 (0.45) ITGB1ITGA4ACKR3

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 3/4885CCR3 1106/4885
US-20130065882-A1 VLA-4 inhibitory drug VCAM1, ITGB4, ITGA4 ITGB1 13/4885ITGA4 3/4885CCR3 1169/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 ITGB1 22/4885ITGA4 3/4885CCR3 1152/4885

“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.