SCHEMBL70453

SCHEMBL70453

CCOC(=O)C1CCC(OC(C(=O)OCc2ccccc2)N2CCC(=O)C2)CC1

nearest known ligand 0.46

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
PKM P14618 1/20 0.45
NPSR1 Q6W5P4 1/20 0.45
ALDH1A1 P00352 3/20 0.44
MAPT P10636 2/20 0.43
LTA4H P09960 1/20 0.43
EGFR P00533 2/20 0.43
KDM4E B2RXH2 1/20 0.43
MEN1 O00255 2/20 0.42
KMT2A Q03164 2/20 0.42
POLB P06746 1/20 0.42
CCR8 P51685 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.41

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
SCHEMBL71018 0.81 ALDH1A1 (0.42) PKMALDH1A1MAPTKDM4EMEN1
SCHEMBL11961326 0.72 PKM (0.48) PKMNPSR1ALDH1A1MAPTLTA4H
SCHEMBL17103459 0.72 PKM (0.55) PKMNPSR1ALDH1A1MAPTLTA4H
SCHEMBL27377437 0.72 PKM (0.55) PKMNPSR1ALDH1A1MAPTLTA4H
SCHEMBL17103461 0.72 PKM (0.55) PKMNPSR1ALDH1A1MAPTLTA4H
SCHEMBL14127568 0.70 SMN1; SMN2 (0.62) PKMNPSR1ALDH1A1MAPTKDM4E
SCHEMBL15610237 0.70 SMN1; SMN2 (0.62) PKMNPSR1ALDH1A1MAPTKDM4E
SCHEMBL630697 0.70 SMN1; SMN2 (0.73) PKMNPSR1ALDH1A1MAPTKDM4E
SCHEMBL29132099 0.69 SMN1; SMN2 (0.57) PKMNPSR1MAPTKDM4EMEN1
SCHEMBL7255633 0.69 KDM4E (0.56) PKMNPSR1ALDH1A1MAPTEGFR

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 PKM 4083/4885NPSR1 1592/4885ALDH1A1 216/4885
US-20130065882-A1 VLA-4 inhibitory drug VCAM1, ITGB4, ITGA4 PKM 4112/4885NPSR1 1517/4885ALDH1A1 207/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 PKM 4337/4885NPSR1 2018/4885ALDH1A1 525/4885

“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.