SCHEMBL21955321

SCHEMBL21955321

O=C(NC(Cc1ccc(Br)c2c1CCCO2)C(=O)O)c1c(F)cc(N2CCOCC2C(F)(F)F)cc1F

nearest known ligand 0.34

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 2/20 0.34
ITGB2 P05107 2/20 0.32
ICAM1 P05362 2/20 0.32
ITGAL P20701 2/20 0.32
PIK3C3 Q8NEB9 2/20 0.31
USP2 O75604 1/20 0.30
MAPK1 P28482 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
SCHEMBL21955317 1.00 ITGA4 (0.34) ITGA4ITGB2ICAM1ITGALPIK3C3
SCHEMBL21955319 1.00 ITGA4 (0.34) ITGA4ITGB2ICAM1ITGALPIK3C3
SCHEMBL29736405 0.93 CNR2 (0.33) PIK3C3
SCHEMBL21954950 0.88 ITGA4 (0.31) ITGA4ITGB2ICAM1ITGAL
SCHEMBL22017729 0.88 ITGA4 (0.31) ITGA4ITGB2ICAM1ITGAL
SCHEMBL21954949 0.88 ITGA4 (0.31) ITGA4ITGB2ICAM1ITGAL
SCHEMBL21954951 0.88 ITGA4 (0.31) ITGA4ITGB2ICAM1ITGAL
SCHEMBL21955340 0.88 ITGA4 (0.36) ITGA4ITGB2ICAM1ITGALPIK3C3
SCHEMBL21955342 0.88 ITGA4 (0.36) ITGA4ITGB2ICAM1ITGALPIK3C3
SCHEMBL21955343 0.88 ITGA4 (0.36) ITGA4ITGB2ICAM1ITGALPIK3C3

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-20220226337-A1 COMPOUNDS FOR INHIBITION OF ALPHA 4 BETA 7 INTEGRIN GILEAD SCIENCES, INC. 2022-07-21 US disclosed
US-11224600-B2 Compounds for inhibition of alpha 4 beta 7 integrin GILEAD SCIENCES, INC. (US) 2022-01-18 US disclosed
EP-3873897-A1 COMPOUNDS FOR INHIBITION OF ALPHA 4 BETA 7 INTEGRIN GILEAD SCIENCES, INC. (US) 2021-09-08 EP disclosed
CN-112996786-A Compounds for inhibiting alpha 4 beta 7 integrins 吉利德科学公司 2021-06-18 CN 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 (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-20220226337-A1 COMPOUNDS FOR INHIBITION OF ALPHA 4 BETA 7 INTEGRIN ITGB7, ITGB4, ITGA4 ITGA4 3/4885ITGB2 5/4885ICAM1 32/4885
US-20200155563-A1 COMPOUNDS FOR INHIBITION OF ALPHA 4 BETA 7 INTEGRIN ITGB7, ITGB4, ITGA4 ITGA4 3/4885ITGB2 5/4885ICAM1 32/4885
US-11224600-B2 Compounds for inhibition of alpha 4 beta 7 integrin ITGB7, ITGB4, ITGA4 ITGA4 3/4885ITGB2 5/4885ICAM1 32/4885

“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.