SCHEMBL72784

SCHEMBL72784

CCOC(=O)[C@H]1CC[C@H](OC(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)(N2CCCC2)N2C[C@H](OC)[C@H](OC)C2)CC1

nearest known ligand 0.41

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 10/20 0.41
ITGA4 P13612 10/20 0.41
MAPT P10636 2/20 0.36
KMT2A Q03164 3/20 0.35
ATM Q13315 1/20 0.34
GAA P10253 2/20 0.34
MEN1 O00255 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
POLB P06746 1/20 0.34
TSHR P16473 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
SCHEMBL72120 1.00 ITGB1 (0.41) ITGB1ITGA4MAPTKMT2AATM
SCHEMBL71595 0.96 ITGB1 (0.42) ITGB1ITGA4MAPTKMT2AATM
SCHEMBL71594 0.96 ITGB1 (0.42) ITGB1ITGA4MAPTKMT2AATM
SCHEMBL72473 0.94 ITGB1 (0.39) ITGB1ITGA4MAPTKMT2AATM
SCHEMBL70868 0.94 ITGB1 (0.43) ITGB1ITGA4MAPTKMT2AATM
SCHEMBL71300 0.94 ITGB1 (0.43) ITGB1ITGA4MAPTKMT2AATM
SCHEMBL71301 0.94 ITGB1 (0.43) ITGB1ITGA4MAPTKMT2AATM
SCHEMBL4947690 0.94 ITGB1 (0.41) ITGB1ITGA4MAPTKMT2AATM
SCHEMBL4947694 0.94 ITGB1 (0.41) ITGB1ITGA4MAPTKMT2AATM
SCHEMBL72313 0.93 ITGB1 (0.42) ITGB1ITGA4MAPTKMT2AATM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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 3/4885MAPT 4775/4885
US-20130065882-A1 VLA-4 inhibitory drug VCAM1, ITGB4, ITGA4 ITGB1 13/4885ITGA4 3/4885MAPT 4773/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 ITGB1 22/4885ITGA4 3/4885MAPT 4795/4885

“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.