SCHEMBL71226

SCHEMBL71226

COC1CN(C(O[C@H]2CC[C@H](C(=O)O)CC2)(C(=O)Cc2cc(Cl)c(NC(=O)c3nccc4ccccc34)cc2F)N2CCCC2)C1

nearest known ligand 0.60

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 17/20 0.60
ITGB1 P05556 16/20 0.60
ACKR3 P25106 1/20 0.35
CD274 Q9NZQ7 1/20 0.34
ERBB2 P04626 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
SCHEMBL71227 1.00 ITGA4 (0.60) ITGA4ITGB1ACKR3CD274ERBB2
SCHEMBL69891 0.94 ITGB1 (0.53) ITGA4ITGB1ACKR3
SCHEMBL69890 0.94 ITGB1 (0.53) ITGA4ITGB1ACKR3
SCHEMBL4953773 0.93 ITGB1 (0.52) ITGA4ITGB1ACKR3
SCHEMBL4953769 0.93 ITGB1 (0.52) ITGA4ITGB1ACKR3
SCHEMBL2433785 0.88 ITGA4 (0.63) ITGA4ITGB1ACKR3
SCHEMBL2433789 0.88 ITGA4 (0.63) ITGA4ITGB1ACKR3
SCHEMBL71727 0.87 ITGB1 (0.45) ITGA4ITGB1ACKR3
SCHEMBL71728 0.87 ITGB1 (0.45) ITGA4ITGB1ACKR3
SCHEMBL4947685 0.85 ITGB1 (0.65) ITGA4ITGB1ACKR3

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 ITGA4 3/4885ITGB1 16/4885ACKR3 1177/4885
US-20130065882-A1 VLA-4 inhibitory drug VCAM1, ITGB4, ITGA4 ITGA4 3/4885ITGB1 13/4885ACKR3 1103/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 ITGA4 3/4885ITGB1 22/4885ACKR3 1280/4885

“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.