SCHEMBL13698585

SCHEMBL13698585

CCOC(=O)[C@H]1CC[C@H](OC[C@@H]2[C@@H](OCC)[C@H](N=[N+]=[N-])CN2C)CC1

nearest known ligand 0.33

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
MAPT P10636 3/20 0.33
ALDH1A1 P00352 7/20 0.33
SMN1; SMN2 Q16637 2/20 0.33
MEN1 O00255 3/20 0.32
KMT2A Q03164 3/20 0.32
TSHR P16473 3/20 0.31
POLB P06746 2/20 0.31
NPSR1 Q6W5P4 1/20 0.31
GAA P10253 1/20 0.30
ALOX15 P16050 1/20 0.30
HSD17B10 Q99714 1/20 0.30

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
SCHEMBL13698642 0.83 MEN1 (0.35) ALDH1A1MEN1KMT2ATSHR
SCHEMBL14769307 0.81 MAPT (0.38) MAPTALDH1A1SMN1; SMN2MEN1KMT2A
SCHEMBL85289 0.81 MAPT (0.38) MAPTALDH1A1SMN1; SMN2MEN1KMT2A
SCHEMBL85472 0.80 MAPT (0.37) MAPTALDH1A1SMN1; SMN2MEN1KMT2A
SCHEMBL85286 0.79 MAPT (0.36) MAPTALDH1A1SMN1; SMN2MEN1KMT2A
SCHEMBL85517 0.75 ALDH1A1 (0.43) MAPTALDH1A1SMN1; SMN2MEN1KMT2A
SCHEMBL19784331 0.69 MAPT (0.44) MAPTALDH1A1MEN1KMT2A
SCHEMBL2341343 0.69 MAPT (0.51) MAPTALDH1A1MEN1KMT2A
SCHEMBL2341968 0.69 MAPT (0.51) MAPTALDH1A1MEN1KMT2A
SCHEMBL2345801 0.69 MAPT (0.51) MAPTALDH1A1MEN1KMT2A

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 MAPT 4773/4885ALDH1A1 207/4885SMN1; SMN2 4702/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 MAPT 4795/4885ALDH1A1 525/4885SMN1; SMN2 4787/4885

“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.