SCHEMBL22017157

SCHEMBL22017157

Cc1nc(C)n(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(F)cc(N3CCOC[C@@H]3C(F)(F)F)cc2F)C(=O)O)c2c1COC2

nearest known ligand 0.34

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 13/20 0.34
ITGB1 P05556 12/20 0.34
ITGB7 P26010 12/20 0.34
PIK3CA P42336 1/20 0.31
PIK3C3 Q8NEB9 2/20 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
SCHEMBL22017165 0.97 ITGB1 (0.33) ITGA4ITGB1ITGB7
SCHEMBL22017163 0.94 CNR2 (0.32)
SCHEMBL22016846 0.93 ITGB1 (0.33) ITGA4ITGB1ITGB7
SCHEMBL22016821 0.91 ITGB1 (0.33) ITGA4ITGB1ITGB7PIK3CA
SCHEMBL21955017 0.90 ITGB1 (0.44) ITGA4ITGB1ITGB7
SCHEMBL21955231 0.90 ITGA4 (0.39) ITGA4ITGB1ITGB7PIK3C3
SCHEMBL21955228 0.90 ITGA4 (0.39) ITGA4ITGB1ITGB7PIK3C3
SCHEMBL21955016 0.90 ITGB1 (0.44) ITGA4ITGB1ITGB7
SCHEMBL21955233 0.90 ITGA4 (0.39) ITGA4ITGB1ITGB7PIK3C3
SCHEMBL21955018 0.90 ITGB1 (0.44) ITGA4ITGB1ITGB7

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-11224600-B2 Compounds for inhibition of alpha 4 beta 7 integrin GILEAD SCIENCES, INC. (US) 2022-01-18 US disclosed
US-20200155563-A1 COMPOUNDS FOR INHIBITION OF ALPHA 4 BETA 7 INTEGRIN GILEAD SCIENCES, INC. 2020-05-21 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 (2 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-20200155563-A1 COMPOUNDS FOR INHIBITION OF ALPHA 4 BETA 7 INTEGRIN ITGB7, ITGB4, ITGA4 ITGA4 3/4885ITGB1 4/4885ITGB7 1/4885
US-11224600-B2 Compounds for inhibition of alpha 4 beta 7 integrin ITGB7, ITGB4, ITGA4 ITGA4 3/4885ITGB1 4/4885ITGB7 1/4885

“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.