SCHEMBL69890

SCHEMBL69890

COC1CN(C(O[C@H]2CC[C@H](C(=O)O)CC2)(C(=O)Cc2cc(Cl)c(NC(=O)c3nccc4ccccc34)cc2Cl)N2CCCC2)C1

nearest known ligand 0.53

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 14/20 0.53
ITGA4 P13612 14/20 0.53
CCR3 P51677 2/20 0.35
ACKR3 P25106 1/20 0.35
MALT1 Q9UDY8 1/20 0.34
MAPK8 P45983 1/20 0.33
MAPK10 P53779 1/20 0.33
HCRTR1 O43613 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
SCHEMBL69891 1.00 ITGB1 (0.53) ITGB1ITGA4CCR3ACKR3MALT1
SCHEMBL71226 0.94 ITGA4 (0.60) ITGB1ITGA4ACKR3
SCHEMBL71227 0.94 ITGA4 (0.60) ITGB1ITGA4ACKR3
SCHEMBL71727 0.93 ITGB1 (0.45) ITGB1ITGA4CCR3ACKR3
SCHEMBL71728 0.93 ITGB1 (0.45) ITGB1ITGA4CCR3ACKR3
SCHEMBL4953773 0.87 ITGB1 (0.52) ITGB1ITGA4ACKR3
SCHEMBL4953769 0.87 ITGB1 (0.52) ITGB1ITGA4ACKR3
SCHEMBL72065 0.84 ITGB1 (0.64) ITGB1ITGA4
SCHEMBL71717 0.84 ITGB1 (0.58) ITGB1ITGA4CCR3ACKR3
SCHEMBL14761279 0.84 ITGB1 (0.58) ITGB1ITGA4CCR3ACKR3

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.