SCHEMBL21957434

SCHEMBL21957434

Cc1cc(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)c2cccnc12

nearest known ligand 0.38

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 16/20 0.38
ITGA4 P13612 10/20 0.38
ITGB7 P26010 10/20 0.38
ITGB3 P05106 6/20 0.34
ITGAV P06756 6/20 0.34
ITGA5 P08648 6/20 0.34
ITGB5 P18084 6/20 0.34
ITGA2B P08514 3/20 0.34
PIK3C3 Q8NEB9 3/20 0.33
ITGB2 P05107 1/20 0.32
ICAM1 P05362 1/20 0.32
ITGAL P20701 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
SCHEMBL21957439 1.00 ITGB1 (0.38) ITGB1ITGA4ITGB7ITGB3ITGAV
SCHEMBL21957437 1.00 ITGB1 (0.38) ITGB1ITGA4ITGB7ITGB3ITGAV
SCHEMBL31027364 1.00 ITGB1 (0.38) ITGB1ITGA4ITGB7ITGB3ITGAV
SCHEMBL21957385 0.94 ITGA4 (0.40) ITGB1ITGA4ITGB7ITGAVITGA5
SCHEMBL21957388 0.94 ITGA4 (0.40) ITGB1ITGA4ITGB7ITGAVITGA5
SCHEMBL21957382 0.94 ITGA4 (0.40) ITGB1ITGA4ITGB7ITGAVITGA5
SCHEMBL21957457 0.94 ITGB1 (0.43) ITGB1ITGA4ITGB7ITGB3ITGAV
SCHEMBL21957462 0.94 ITGB1 (0.43) ITGB1ITGA4ITGB7ITGB3ITGAV
SCHEMBL21957463 0.94 ITGB1 (0.43) ITGB1ITGA4ITGB7ITGB3ITGAV
SCHEMBL21957088 0.93 ITGB1 (0.35) ITGB1ITGA4ITGB7ITGB3ITGAV

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230041518-A1 QUINOLINE DERIVATIVES GILEAD SCIENCES, INC. 2023-02-09 US disclosed
US-20220119383-A1 QUINOLINE DERIVATIVES AS ALPHA4BETA7 INTEGRIN INHIBITORS GILEAD SCIENCES, INC. 2022-04-21 US disclosed
US-11116760-B2 Quinoline derivatives GILEAD SCIENCES, INC. (US) 2021-09-14 US disclosed
US-11116760-B2 Quinoline derivatives GILEAD SCIENCES, INC. (US) 2021-09-14 US disclosed
EP-3873884-A1 QUINOLINE DERIVATIVES AS ALPHA4BETA7 INTEGRIN INHIBITORS GILEAD SCIENCES, INC. (US) 2021-09-08 EP disclosed
US-20200155538-A1 QUINOLINE DERIVATIVES GILEAD SCIENCES, INC. 2020-05-21 US disclosed
US-20200155538-A1 QUINOLINE DERIVATIVES 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 (4 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-20230041518-A1 QUINOLINE DERIVATIVES CFTR, NQO1, IRF3 ITGB1 3359/4885ITGA4 3235/4885ITGB7 2700/4885
US-20200155538-A1 QUINOLINE DERIVATIVES CFTR, NQO1, IRF3 ITGB1 3359/4885ITGA4 3235/4885ITGB7 2700/4885
US-20220119383-A1 QUINOLINE DERIVATIVES AS ALPHA4BETA7 INTEGRIN INHIBITORS ITGB7, ITGB1, ITGA2B ITGB1 2/4885ITGA4 4/4885ITGB7 1/4885
US-11116760-B2 Quinoline derivatives CFTR, NQO1, IRF3 ITGB1 3359/4885ITGA4 3235/4885ITGB7 2700/4885

“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.