SCHEMBL72342

SCHEMBL72342

c1ccc(C(c2ccccc2)N2CC(N(C3CC3)C3CC3)C2)cc1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 8/20 0.46
OPRL1 P41146 8/20 0.46
OPRK1 P41145 6/20 0.46
L3MBTL3 Q96JM7 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.45
OPRD1 P41143 5/20 0.43
MEN1 O00255 2/20 0.43
KMT2A Q03164 2/20 0.43
CHRM2 P08172 1/20 0.43
CHRM4 P08173 1/20 0.43
CHRM5 P08912 1/20 0.43
ADRA2A P08913 1/20 0.43
ADORA3 P0DMS8 1/20 0.43
CYP2D6 P10635 1/20 0.43
CHRM1 P11229 1/20 0.43
CHRM3 P20309 1/20 0.43
DRD1 P21728 1/20 0.43
ADRA1D P25100 1/20 0.43
HTR2A P28223 1/20 0.43
HTR2C P28335 1/20 0.43

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
SCHEMBL2915912 0.79 OPRM1 (0.48) OPRM1OPRL1OPRK1L3MBTL3L3MBTL1
SCHEMBL4594597 0.78 ALDH1A1 (0.47) OPRM1OPRL1OPRK1L3MBTL1OPRD1
SCHEMBL10029044 0.75 OPRM1 (0.44) OPRM1OPRL1OPRK1L3MBTL3L3MBTL1
SCHEMBL3317446 0.73 KMT2A (0.48) OPRM1OPRL1OPRK1OPRD1MEN1
SCHEMBL1221934 0.73 KMT2A (0.49) OPRM1OPRL1OPRD1MEN1KMT2A
SCHEMBL48800 0.72 OPRM1 (0.48) OPRM1OPRL1OPRK1L3MBTL3L3MBTL1
SCHEMBL6843039 0.72 OPRM1 (0.53) OPRM1OPRL1OPRK1L3MBTL3L3MBTL1
SCHEMBL5695024 0.72 OPRM1 (0.48) OPRM1OPRL1OPRK1L3MBTL3L3MBTL1
SCHEMBL72466 0.72 OPRM1 (0.48) OPRM1OPRL1OPRK1L3MBTL3L3MBTL1
SCHEMBL2888538 0.72 OPRM1 (0.48) OPRM1OPRL1OPRK1L3MBTL3L3MBTL1

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 OPRM1 383/4885OPRL1 228/4885OPRK1 505/4885
US-20130065882-A1 VLA-4 inhibitory drug VCAM1, ITGB4, ITGA4 OPRM1 376/4885OPRL1 277/4885OPRK1 547/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 OPRM1 844/4885OPRL1 609/4885OPRK1 860/4885

“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.