SCHEMBL70254

SCHEMBL70254

CCOC(=O)[C@H]1CC[C@H](OC(C(=O)Cc2ccc(NC(=O)c3nccc4ccccc34)c(Cl)c2)(N2CCCC2)N2CCN(CC(F)(F)F)CC2)CC1

nearest known ligand 0.49

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 5/20 0.49
ITGA4 P13612 5/20 0.49
CCR3 P51677 2/20 0.37
ACKR3 P25106 1/20 0.36
GAA P10253 1/20 0.36
TSHR P16473 1/20 0.36
F10 P00742 1/20 0.35
MET P08581 1/20 0.35
ALK Q9UM73 1/20 0.35
ALDH1A1 P00352 2/20 0.34
KDM4E B2RXH2 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
POLB P06746 1/20 0.34
ABCB1 P08183 1/20 0.34

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
SCHEMBL70255 1.00 ITGB1 (0.49) ITGB1ITGA4CCR3ACKR3GAA
SCHEMBL72308 0.92 ITGB1 (0.58) ITGB1ITGA4CCR3ACKR3
SCHEMBL72307 0.92 ITGB1 (0.58) ITGB1ITGA4CCR3ACKR3
SCHEMBL73692 0.89 ITGB1 (0.51) ITGB1ITGA4CCR3ACKR3GAA
SCHEMBL71710 0.88 ITGB1 (0.39) ITGB1ITGA4GAATSHRF10
SCHEMBL71709 0.88 ITGB1 (0.39) ITGB1ITGA4GAATSHRF10
SCHEMBL71487 0.85 ITGB1 (0.41) ITGB1ITGA4ACKR3GAATSHR
SCHEMBL73075 0.85 ITGB1 (0.49) ITGB1ITGA4ACKR3GAATSHR
SCHEMBL73074 0.85 ITGB1 (0.49) ITGB1ITGA4ACKR3GAATSHR
SCHEMBL70895 0.85 ITGB1 (0.40) ITGB1ITGA4GAATSHRF10

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 4 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

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 3/4885CCR3 1106/4885
US-20130065882-A1 VLA-4 inhibitory drug VCAM1, ITGB4, ITGA4 ITGB1 13/4885ITGA4 3/4885CCR3 1169/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 ITGB1 22/4885ITGA4 3/4885CCR3 1152/4885

“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.