SCHEMBL24040779

SCHEMBL24040779

CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(OC(=O)[C@H](Cc4ccc(-c5c(C(F)(F)F)cc(C)n(C)c5=O)c5ccccc45)NC(=O)c4c(F)cc(N[C@H](CC)C(F)(F)F)cc4F)n(C)c3=O)c3ccccc23)C(=O)OC)c(F)c1)C(F)(F)F

nearest known ligand 0.45

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 17/20 0.45
ITGA4 P13612 17/20 0.45
ITGB7 P26010 17/20 0.45
CNR2 P34972 1/20 0.31
KDM4E B2RXH2 1/20 0.30
ALDH1A1 P00352 1/20 0.30
PKM P14618 1/20 0.30
S1PR1 P21453 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
SCHEMBL29671131 0.95 ITGB1 (0.47) ITGB1ITGA4ITGB7CNR2
SCHEMBL22035500 0.95 ITGB1 (0.47) ITGB1ITGA4ITGB7CNR2
SCHEMBL22035519 0.93 ITGB1 (0.44) ITGB1ITGA4ITGB7CNR2KDM4E
SCHEMBL21979211 0.89 ITGA4 (0.54) ITGB1ITGA4ITGB7
SCHEMBL21979210 0.89 ITGA4 (0.54) ITGB1ITGA4ITGB7
SCHEMBL29671132 0.89 ITGB1 (0.41) ITGB1ITGA4ITGB7CNR2KDM4E
SCHEMBL22031429 0.89 ITGB1 (0.41) ITGB1ITGA4ITGB7CNR2KDM4E
SCHEMBL22035516 0.88 ITGB1 (0.46) ITGB1ITGA4ITGB7CNR2KDM4E
SCHEMBL22035501 0.88 ITGB1 (0.43) ITGB1ITGA4ITGB7
SCHEMBL22031422 0.88 ITGB1 (0.39) ITGB1ITGA4ITGB7CNR2ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11179383-B2 Compounds for inhibition of α4β7 integrin GILEAD SCIENCES, INC. (US) 2021-11-23 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 (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-11179383-B2 Compounds for inhibition of α4β7 integrin ITGB7, ITGB4, ITGA4 ITGB1 4/4885ITGA4 3/4885ITGB7 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.