SCHEMBL70452

SCHEMBL70452

CCOC(=O)[C@H]1CC[C@H](OC[C@@H]2CC(=O)CN2C(=O)OCc2ccccc2)CC1

nearest known ligand 0.47

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
PKM P14618 1/20 0.47
NPSR1 Q6W5P4 1/20 0.47
ELANE P08246 1/20 0.43
ALDH1A1 P00352 2/20 0.42
HSD17B10 Q99714 1/20 0.42
MEN1 O00255 2/20 0.42
KMT2A Q03164 2/20 0.42
HCRTR2 O43614 1/20 0.42
MAPT P10636 1/20 0.41
HPGD P15428 1/20 0.41
EGFR P00533 2/20 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
SCHEMBL71017 0.81 ALDH1A1 (0.40) PKMNPSR1ALDH1A1HSD17B10MEN1
SCHEMBL71866 0.81 ALDH1A1 (0.40) PKMNPSR1ALDH1A1HSD17B10MEN1
SCHEMBL25827457 0.80 PSEN1 (0.48) NPSR1ELANEALDH1A1MEN1KMT2A
SCHEMBL8293214 0.79 NPSR1 (0.48) NPSR1ELANEHPGD
SCHEMBL8863381 0.79 NPSR1 (0.48) NPSR1ELANEHPGD
SCHEMBL29132099 0.78 SMN1; SMN2 (0.57) PKMNPSR1MEN1KMT2AMAPT
SCHEMBL17103461 0.77 PKM (0.55) PKMNPSR1ALDH1A1MEN1KMT2A
SCHEMBL27377437 0.77 PKM (0.55) PKMNPSR1ALDH1A1MEN1KMT2A
SCHEMBL17103459 0.77 PKM (0.55) PKMNPSR1ALDH1A1MEN1KMT2A
SCHEMBL85710 0.76 ALDH1A1 (0.40) PKMNPSR1ALDH1A1HSD17B10MEN1

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 1592/4885ELANE 987/4885
US-20130065882-A1 VLA-4 inhibitory drug VCAM1, ITGB4, ITGA4 PKM 4112/4885NPSR1 1517/4885ELANE 977/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 PKM 4337/4885NPSR1 2018/4885ELANE 654/4885

“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.