SCHEMBL70741

SCHEMBL70741

CCOC(=O)[C@H]1CC[C@H](OC(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)(N2CCCC2)N2CC[C@H](OC)C2)CC1

nearest known ligand 0.54

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 9/20 0.54
ITGA4 P13612 9/20 0.54
MAPT P10636 1/20 0.39
KDM1A O60341 1/20 0.37
KMT2A Q03164 1/20 0.36
S1PR2 O95136 1/20 0.36
GAA P10253 1/20 0.36
TSHR P16473 1/20 0.36
POLB P06746 1/20 0.35
MAPK1 P28482 1/20 0.35
ATM Q13315 1/20 0.35
KDM4E B2RXH2 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
SCHEMBL72237 1.00 ITGB1 (0.54) ITGB1ITGA4MAPTKDM1AKMT2A
SCHEMBL71720 0.96 ITGB1 (0.55) ITGB1ITGA4MAPTKDM1AKMT2A
SCHEMBL71721 0.96 ITGB1 (0.55) ITGB1ITGA4MAPTKDM1AKMT2A
SCHEMBL73584 0.96 ITGB1 (0.52) ITGB1ITGA4MAPTKDM1AKMT2A
SCHEMBL72835 0.94 ITGB1 (0.53) ITGB1ITGA4MAPTKDM1AKMT2A
SCHEMBL72836 0.94 ITGB1 (0.53) ITGB1ITGA4MAPTKDM1AKMT2A
SCHEMBL73068 0.93 ITGB1 (0.53) ITGB1ITGA4MAPTKDM1AKMT2A
SCHEMBL73014 0.93 ITGB1 (0.53) ITGB1ITGA4MAPTKDM1AKMT2A
SCHEMBL72632 0.93 ITGB1 (0.53) ITGB1ITGA4MAPTKDM1AKMT2A
SCHEMBL83337 0.93 ITGB1 (0.62) ITGB1ITGA4KDM1AKMT2AS1PR2

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-20130065882-A1 VLA-4 inhibitory drug MACHINAGA NOBUO (JP) 2013-03-14 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-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.