SCHEMBL5160791

SCHEMBL5160791

O=C(O)CCc1cnc(N2CCC[C@H]2COCC(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2F)s1

nearest known ligand 0.40

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 14/20 0.40
ITGB1 P05556 11/20 0.40
GPBAR1 Q8TDU6 1/20 0.32
CHRM3 P20309 2/20 0.31
ACKR3 P25106 1/20 0.31
TP53 P04637 1/20 0.31
THRB P10828 1/20 0.31
PTGDR2 Q9Y5Y4 1/20 0.30

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
SCHEMBL5414719 0.94 ITGA4 (0.40) ITGA4ITGB1GPBAR1CHRM3ACKR3
SCHEMBL5162765 0.89 ITGA4 (0.40) ITGA4ITGB1CHRM3TP53THRB
SCHEMBL5160960 0.88 ITGB1 (0.54) ITGA4ITGB1CHRM3ACKR3
SCHEMBL5162198 0.84 ITGA4 (0.37) ITGA4ITGB1GPBAR1ACKR3TP53
SCHEMBL5160982 0.84 ITGA4 (0.39) ITGA4ITGB1GPBAR1CHRM3ACKR3
SCHEMBL5160816 0.83 ITGB1 (0.40) ITGA4ITGB1CHRM3TP53
SCHEMBL5176215 0.83 ITGB1 (0.52) ITGA4ITGB1CHRM3
SCHEMBL5160701 0.83 ITGB1 (0.47) ITGA4ITGB1ACKR3PTGDR2
SCHEMBL14371618 0.79 ITGA4 (0.41) ITGA4ITGB1
SCHEMBL5162846 0.79 ITGA4 (0.37) ITGA4ITGB1GPBAR1ACKR3TP53

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20070232601-A1 Vla-4 Inhibitor DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2007-10-04 US disclosed
EP-1757602-A1 VLA-4 INHIBITOR DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2007-02-28 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 (1 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-20070232601-A1 Vla-4 Inhibitor VCAM1, ITGB4, ITGA4 ITGA4 3/4885ITGB1 9/4885GPBAR1 1464/4885

“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.