SCHEMBL72285

SCHEMBL72285

CCOC(=O)C1CCC(OC(C(=O)Cc2ccc(NC(=O)c3cn(C)c4ccccc34)c(C)c2)(N2CCCC2)N2CCN(CC(F)(F)F)CC2)CC1

nearest known ligand 0.42

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 9/20 0.42
ITGA4 P13612 9/20 0.42
KMT2A Q03164 3/20 0.37
ACKR3 P25106 1/20 0.36
POLB P06746 1/20 0.36
MAPK1 P28482 1/20 0.36
MEN1 O00255 1/20 0.36
THRB P10828 1/20 0.36
RXFP1 Q9HBX9 1/20 0.36
KDM1A O60341 1/20 0.36
MAPT P10636 1/20 0.36

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
SCHEMBL72284 1.00 ITGB1 (0.42) ITGB1ITGA4KMT2AACKR3POLB
SCHEMBL73074 0.94 ITGB1 (0.49) ITGB1ITGA4KMT2AACKR3POLB
SCHEMBL73075 0.94 ITGB1 (0.49) ITGB1ITGA4KMT2AACKR3POLB
SCHEMBL72537 0.94 ITGB1 (0.41) ITGB1ITGA4KMT2AACKR3POLB
SCHEMBL72536 0.94 ITGB1 (0.41) ITGB1ITGA4KMT2AACKR3POLB
SCHEMBL74768 0.94 ITGB1 (0.48) ITGB1ITGA4KMT2AACKR3MEN1
SCHEMBL74769 0.94 ITGB1 (0.48) ITGB1ITGA4KMT2AACKR3MEN1
SCHEMBL72429 0.87 ITGB1 (0.57) ITGB1ITGA4KMT2AACKR3MEN1
SCHEMBL71988 0.87 ITGB1 (0.48) ITGB1ITGA4KMT2AACKR3POLB
SCHEMBL72430 0.87 ITGB1 (0.57) ITGB1ITGA4KMT2AACKR3MEN1

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 ITGB1 16/4885ITGA4 3/4885KMT2A 568/4885
US-20130065882-A1 VLA-4 inhibitory drug VCAM1, ITGB4, ITGA4 ITGB1 13/4885ITGA4 3/4885KMT2A 656/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 ITGB1 22/4885ITGA4 3/4885KMT2A 881/4885

“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.