SCHEMBL22017385

SCHEMBL22017385

COC(=O)C(Cc1ccc(B2OC(C)(C)C(C)(C)O2)c2c1CCCO2)NC(=O)c1c(Cl)cccc1Cl

nearest known ligand 0.35

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
NLRP3 Q96P20 4/20 0.35
ITGB1 P05556 11/20 0.34
ITGA4 P13612 10/20 0.34
ITGB2 P05107 1/20 0.33
ICAM1 P05362 1/20 0.33
ITGAL P20701 1/20 0.33
ITGA2 P17301 1/20 0.33
ITGB7 P26010 1/20 0.33
ITGAV P06756 2/20 0.33
ITGB6 P18564 1/20 0.33
AKT3 Q9Y243 1/20 0.33
ITGB3 P05106 1/20 0.32
ITGA5 P08648 1/20 0.32
NOS3 P29474 1/20 0.32
NOS1 P29475 1/20 0.32
NOS2 P35228 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
SCHEMBL29736403 1.00 NLRP3 (0.35) NLRP3ITGB1ITGA4ITGB2ICAM1
SCHEMBL22017152 1.00 NLRP3 (0.35) NLRP3ITGB1ITGA4ITGB2ICAM1
SCHEMBL21954980 0.92 ITGB1 (0.41) ITGB1ITGA4ITGB2ICAM1ITGAL
SCHEMBL21954979 0.92 ITGB1 (0.41) ITGB1ITGA4ITGB2ICAM1ITGAL
SCHEMBL29736579 0.90 NLRP3 (0.35) NLRP3ITGA4ITGB2ICAM1ITGAL
SCHEMBL22017367 0.90 NLRP3 (0.35) NLRP3ITGA4ITGB2ICAM1ITGAL
SCHEMBL22016803 0.85 ITGB1 (0.35) ITGB1ITGA4ITGB2ICAM1ITGAL
SCHEMBL21954964 0.82 ITGB2 (0.42) ITGB1ITGA4ITGB2ICAM1ITGAL
SCHEMBL21954965 0.82 ITGB2 (0.42) ITGB1ITGA4ITGB2ICAM1ITGAL
SCHEMBL22031418 0.81 ITGB2 (0.42) ITGB1ITGA4ITGB2ICAM1ITGAL

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 NLRP3 3315/4885ITGB1 4/4885ITGA4 3/4885
US-11224600-B2 Compounds for inhibition of alpha 4 beta 7 integrin ITGB7, ITGB4, ITGA4 NLRP3 3315/4885ITGB1 4/4885ITGA4 3/4885

“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.