SCHEMBL72585

SCHEMBL72585

CCOC(=O)[C@H]1CC[C@H](OC(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2Cl)(N2CCCC2)N2CCCC2)CC1

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
MAPT P10636 3/20 0.40
ATM Q13315 1/20 0.39
ITGB1 P05556 4/20 0.39
ITGA4 P13612 4/20 0.39
GAA P10253 1/20 0.38
TSHR P16473 1/20 0.38
POLB P06746 2/20 0.38
ALDH1A1 P00352 2/20 0.35
KDM4E B2RXH2 1/20 0.35
APOBEC3A P31941 1/20 0.35
APOBEC3G Q9HC16 1/20 0.35
KMT2A Q03164 2/20 0.35
TP53 P04637 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
SCHEMBL72586 1.00 MAPT (0.40) MAPTATMITGB1ITGA4GAA
SCHEMBL71934 0.99 MAPT (0.40) MAPTATMITGB1ITGA4GAA
SCHEMBL71933 0.99 MAPT (0.40) MAPTATMITGB1ITGA4GAA
SCHEMBL71156 0.95 ITGB1 (0.41) MAPTATMITGB1ITGA4GAA
SCHEMBL71155 0.95 ITGB1 (0.41) MAPTATMITGB1ITGA4GAA
SCHEMBL72473 0.95 ITGB1 (0.39) MAPTATMITGB1ITGA4GAA
SCHEMBL71301 0.93 ITGB1 (0.43) MAPTATMITGB1ITGA4GAA
SCHEMBL71300 0.93 ITGB1 (0.43) MAPTATMITGB1ITGA4GAA
SCHEMBL70868 0.93 ITGB1 (0.43) MAPTATMITGB1ITGA4GAA
SCHEMBL71923 0.93 MAPT (0.38) MAPTATMITGB1ITGA4GAA

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 MAPT 4775/4885ATM 4870/4885ITGB1 16/4885
US-20130065882-A1 VLA-4 inhibitory drug VCAM1, ITGB4, ITGA4 MAPT 4773/4885ATM 4858/4885ITGB1 13/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 MAPT 4795/4885ATM 4840/4885ITGB1 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.