SCHEMBL72774

SCHEMBL72774

CCOC(=O)C1CCC(OC(N2CCCC2)N2CCN(c3ccncc3)CC2)CC1

nearest known ligand 0.45

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.45
HRH3 Q9Y5N1 2/20 0.43
LGMN Q99538 2/20 0.42
ALDH1A1 P00352 3/20 0.41
GAA P10253 1/20 0.41
POLB P06746 1/20 0.38
HTT P42858 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
KDM4E B2RXH2 2/20 0.38
ITGB3 P05106 1/20 0.38
ITGA2B P08514 1/20 0.38
CYP2C19 P33261 1/20 0.38
NPC1 O15118 1/20 0.38
RAB9A P51151 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38

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
SCHEMBL72773 1.00 MAPT (0.45) MAPTHRH3LGMNALDH1A1GAA
SCHEMBL73430 0.83 HRH3 (0.46) MAPTHRH3ALDH1A1POLBHTT
SCHEMBL73431 0.83 HRH3 (0.46) MAPTHRH3ALDH1A1POLBHTT
SCHEMBL71447 0.82 ALDH1A1 (0.48) MAPTALDH1A1POLBHTTKDM4E
SCHEMBL72207 0.82 ALDH1A1 (0.51) MAPTALDH1A1POLBHTTKDM4E
SCHEMBL71446 0.82 ALDH1A1 (0.48) MAPTALDH1A1POLBHTTKDM4E
SCHEMBL1648624 0.81 MAPT (0.64) MAPTLGMNALDH1A1GAAPOLB
Hydrochloric Acid SCHEMBL72208 0.81 ALDH1A1 (0.50) MAPTALDH1A1POLBHTTKDM4E
Hydrochloric Acid SCHEMBL72206 0.81 ALDH1A1 (0.50) MAPTALDH1A1POLBHTTKDM4E
SCHEMBL73440 0.76 ALDH1A1 (0.43) MAPTALDH1A1POLBHTTKDM4E

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 MAPT 4775/4885HRH3 314/4885LGMN 3510/4885
US-20130065882-A1 VLA-4 inhibitory drug VCAM1, ITGB4, ITGA4 MAPT 4773/4885HRH3 372/4885LGMN 3396/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 MAPT 4795/4885HRH3 247/4885LGMN 3289/4885

“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.