SCHEMBL92547

SCHEMBL92547

C[C@@H]1CN([C@H]2C[C@@H](CO[C@H]3CC[C@H](C=O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4cn(C)c5ccccc45)cc3Cl)C2)C[C@H](C)O1

nearest known ligand 0.68

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 20/20 0.68
ITGB1 P05556 19/20 0.68

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
SCHEMBL92646 0.99 ITGA4 (0.66) ITGA4ITGB1
SCHEMBL10273162 0.94 ITGA4 (0.69) ITGA4ITGB1
SCHEMBL10273118 0.94 ITGA4 (0.70) ITGA4ITGB1
SCHEMBL92666 0.92 ITGA4 (0.68) ITGA4ITGB1
SCHEMBL85162 0.92 ITGB1 (0.80) ITGA4ITGB1
SCHEMBL84744 0.92 ITGB1 (0.80) ITGA4ITGB1
SCHEMBL92410 0.92 ITGA4 (0.72) ITGA4ITGB1
SCHEMBL85247 0.91 ITGB1 (0.78) ITGA4ITGB1
SCHEMBL92488 0.91 ITGB1 (0.67) ITGA4ITGB1
SCHEMBL10273106 0.91 ITGA4 (0.68) ITGA4ITGB1

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 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 16/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 ITGA4 3/4885ITGB1 22/4885

“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.