SCHEMBL72573

SCHEMBL72573

COC1CN(C(OC2CCC(C(=O)O)CC2)(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2Cl)N2CCCC2)C1

nearest known ligand 0.47

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 17/20 0.47
ITGA4 P13612 17/20 0.47
MAOB P27338 1/20 0.36
ACKR3 P25106 1/20 0.34
NPC1 O15118 1/20 0.33
MAPT P10636 1/20 0.33
RAB9A P51151 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
SCHEMBL72572 1.00 ITGB1 (0.47) ITGB1ITGA4MAOBACKR3NPC1
SCHEMBL72104 0.95 ITGB1 (0.46) ITGB1ITGA4MAOBACKR3NPC1
SCHEMBL73718 0.95 ITGB1 (0.46) ITGB1ITGA4MAOBACKR3NPC1
SCHEMBL71423 0.95 ITGB1 (0.46) ITGB1ITGA4MAOBACKR3NPC1
SCHEMBL71280 0.94 ITGA4 (0.49) ITGB1ITGA4MAOB
SCHEMBL71281 0.94 ITGA4 (0.49) ITGB1ITGA4MAOB
SCHEMBL71864 0.93 ITGB1 (0.41) ITGB1ITGA4MAOBMAPT
SCHEMBL71865 0.93 ITGB1 (0.41) ITGB1ITGA4MAOBMAPT
SCHEMBL71354 0.93 ITGB1 (0.44) ITGB1ITGA4MAOBACKR3
SCHEMBL70842 0.92 ITGB1 (0.43) ITGB1ITGA4MAOBACKR3

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 3/4885MAOB 2184/4885
US-20130065882-A1 VLA-4 inhibitory drug VCAM1, ITGB4, ITGA4 ITGB1 13/4885ITGA4 3/4885MAOB 2935/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 ITGB1 22/4885ITGA4 3/4885MAOB 3331/4885

“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.