SCHEMBL72115

SCHEMBL72115

CN(C)C(=O)C1CCN(C(O[C@H]2CC[C@H](C(=O)O)CC2)(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2Cl)N2CCCC2)CC1

nearest known ligand 0.42

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 17/20 0.42
ITGA4 P13612 17/20 0.42
ACKR3 P25106 1/20 0.34
MAOB P27338 2/20 0.34
CA12 O43570 1/20 0.32
CA1 P00915 1/20 0.32
CA2 P00918 1/20 0.32
CA4 P22748 1/20 0.32
CA5A P35218 1/20 0.32
CA7 P43166 1/20 0.32
CA5B Q9Y2D0 1/20 0.32

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
SCHEMBL72116 1.00 ITGB1 (0.42) ITGB1ITGA4ACKR3MAOBCA12
SCHEMBL72391 0.91 ITGB1 (0.46) ITGB1ITGA4ACKR3MAOBCA12
SCHEMBL72390 0.91 ITGB1 (0.46) ITGB1ITGA4ACKR3MAOBCA12
SCHEMBL71928 0.91 ITGB1 (0.44) ITGB1ITGA4ACKR3MAOBCA12
SCHEMBL71927 0.91 ITGB1 (0.44) ITGB1ITGA4ACKR3MAOBCA12
SCHEMBL72573 0.90 ITGB1 (0.47) ITGB1ITGA4ACKR3MAOB
SCHEMBL72572 0.90 ITGB1 (0.47) ITGB1ITGA4ACKR3MAOB
SCHEMBL72078 0.90 ITGB1 (0.43) ITGB1ITGA4ACKR3MAOB
SCHEMBL73718 0.89 ITGB1 (0.46) ITGB1ITGA4ACKR3MAOB
SCHEMBL71354 0.89 ITGB1 (0.44) ITGB1ITGA4ACKR3MAOBCA12

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