SCHEMBL92514

SCHEMBL92514

Cc1cc(NC(=O)c2csc3ccccc23)c(C)cc1CC(=O)N1C[C@@H](N2C[C@@H](C)O[C@@H](C)C2)C[C@H]1CO[C@H]1CC[C@H](C=O)CC1

nearest known ligand 0.39

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 19/20 0.39
ITGA4 P13612 19/20 0.39
AKT1 P31749 1/20 0.35
AKT2 P31751 1/20 0.35
AKT3 Q9Y243 1/20 0.35

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
SCHEMBL92559 0.94 ITGB1 (0.45) ITGB1ITGA4
SCHEMBL10273102 0.92 ITGB1 (0.41) ITGB1ITGA4AKT1AKT2AKT3
SCHEMBL10285982 0.90 ITGA4 (0.51) ITGB1ITGA4
SCHEMBL10273991 0.88 ITGA4 (0.52) ITGB1ITGA4
SCHEMBL93054 0.88 ITGB1 (0.48) ITGB1ITGA4
SCHEMBL92515 0.88 ITGB1 (0.41) ITGB1ITGA4
SCHEMBL92555 0.87 ITGB1 (0.51) ITGB1ITGA4
SCHEMBL93053 0.87 ITGB1 (0.54) ITGB1ITGA4
SCHEMBL10273100 0.87 ITGB1 (0.47) ITGB1ITGA4
SCHEMBL92357 0.87 ITGB1 (0.47) ITGB1ITGA4

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 ITGB1 16/4885ITGA4 3/4885AKT1 1656/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 ITGB1 22/4885ITGA4 3/4885AKT1 1477/4885

“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.