SCHEMBL72655

SCHEMBL72655

COc1cc(CC(=O)C(O[C@H]2CC[C@H](C(=O)O)CC2)(N2CCCC2)N2CCN(CC(F)(F)F)CC2)ccc1NC(=O)c1csc2ccccc12

nearest known ligand 0.37

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 8/20 0.37
ITGA4 P13612 8/20 0.37
PIN1 Q13526 2/20 0.36
HTR1A P08908 3/20 0.35
HTR1D P28221 1/20 0.34
IRAK4 Q9NWZ3 1/20 0.33
AVPR1A P37288 1/20 0.33
AVPR1B P47901 1/20 0.33
ALDH1A1 P00352 1/20 0.33
LMNA P02545 1/20 0.33
MAP3K7 O43318 1/20 0.32
PTGDR2 Q9Y5Y4 1/20 0.32
MAPT P10636 1/20 0.32
NPSR1 Q6W5P4 1/20 0.32

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
SCHEMBL72656 1.00 ITGB1 (0.37) ITGB1ITGA4PIN1HTR1AHTR1D
SCHEMBL73212 0.93 KMT2A (0.36) ITGB1ITGA4PIN1HTR1AALDH1A1
SCHEMBL73213 0.93 KMT2A (0.36) ITGB1ITGA4PIN1HTR1AALDH1A1
SCHEMBL71909 0.92 ITGB1 (0.44) ITGB1ITGA4
SCHEMBL71910 0.92 ITGB1 (0.44) ITGB1ITGA4
SCHEMBL71988 0.87 ITGB1 (0.48) ITGB1ITGA4ALDH1A1MAPT
SCHEMBL71987 0.87 ITGB1 (0.48) ITGB1ITGA4ALDH1A1MAPT
SCHEMBL70895 0.85 ITGB1 (0.40) ITGB1ITGA4ALDH1A1PTGDR2MAPT
SCHEMBL70896 0.85 ITGB1 (0.40) ITGB1ITGA4ALDH1A1PTGDR2MAPT
SCHEMBL71784 0.85 ITGB1 (0.46) ITGB1ITGA4

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 ITGB1 16/4885ITGA4 3/4885PIN1 4126/4885
US-20130065882-A1 VLA-4 inhibitory drug VCAM1, ITGB4, ITGA4 ITGB1 13/4885ITGA4 3/4885PIN1 4004/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 ITGB1 22/4885ITGA4 3/4885PIN1 4342/4885

“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.