SCHEMBL4956301

SCHEMBL4956301

CN(C)C(=O)Oc1ccc(C[C@@H](C(=O)O)N(C(=O)[C@H]2NCCS2)S(=O)(=O)c2ccccc2F)cc1

nearest known ligand 0.38

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 15/20 0.38
ITGA4 P13612 15/20 0.38
ITGB3 P05106 1/20 0.34
ITGA2B P08514 1/20 0.34
HSD11B1 P28845 1/20 0.32
ALDH1A1 P00352 1/20 0.32
PKM P14618 1/20 0.32
KMT2A Q03164 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
SCHEMBL3856501 0.88 TAS2R14 (0.35) ITGB1ITGA4ITGB3ITGA2BALDH1A1
SCHEMBL6481325 0.86 ITGB1 (0.38) ITGB1ITGA4ITGB3ITGA2BHSD11B1
SCHEMBL3868061 0.82 ITGB1 (0.37) ITGB1ITGA4ITGB3ITGA2BHSD11B1
SCHEMBL3853268 0.80 P2RX7 (0.33) ITGB1ITGA4ALDH1A1
SCHEMBL3850609 0.77 ITGB1 (0.33) ITGB1ITGA4HSD11B1
SCHEMBL3850724 0.77 P2RX7 (0.33) ALDH1A1
SCHEMBL7069676 0.75 ADAMTS5 (0.43) ALDH1A1KMT2A
SCHEMBL3870518 0.74 ITGB1 (0.33) ITGB1ITGA4HSD11B1
SCHEMBL3851221 0.74 TAS2R14 (0.34) ITGB1ITGA4ALDH1A1
SCHEMBL7385520 0.73 TAS2R14 (0.41) KMT2A

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-7320960-B2 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2008-01-22 US claimed
US-20040014677-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2004-01-22 US claimed

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-20040014677-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, ITGB4 ITGB1 70/4885ITGA4 6/4885ITGB3 60/4885

“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.