SCHEMBL20051827

SCHEMBL20051827

CCc1c(C(F)(F)F)cc(C)n(C)c1=O

nearest known ligand 0.38

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 4/20 0.37
ITGA4 P13612 4/20 0.37
ITGB7 P26010 4/20 0.37
KDM5B Q9UGL1 1/20 0.36
AR P10275 9/20 0.34
HTR2A P28223 2/20 0.33
HTR2C P28335 2/20 0.33
HTR2B P41595 2/20 0.33
KDM4E B2RXH2 1/20 0.33
ALDH1A1 P00352 1/20 0.33
HPGD P15428 1/20 0.33
PGR P06401 3/20 0.33
COMT P21964 1/20 0.33

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
SCHEMBL15700364 0.85 GRIA1 (0.35) ITGB1ITGA4ITGB7ARKDM4E
SCHEMBL14818821 0.78 AR (0.37) ITGB1ITGA4ITGB7KDM5BAR
SCHEMBL22017507 0.76 KDM4E (0.40) KDM5BKDM4EALDH1A1HPGD
SCHEMBL15648526 0.75 PABPC1 (0.48) ALDH1A1HPGD
SCHEMBL24437199 0.75 COMT (0.40) ITGB1ITGA4ITGB7ARKDM4E
SCHEMBL20051737 0.75 AR (0.35) ITGB1ITGA4ITGB7ARKDM4E
SCHEMBL1689752 0.75 AR (0.35) ITGB1ITGA4ITGB7ARKDM4E
SCHEMBL22017511 0.72 AR (0.34) ITGB1ITGA4ITGB7ARKDM4E
SCHEMBL14803746 0.72 ITGB1 (0.36) ITGB1ITGA4ITGB7KDM5BAR
SCHEMBL20051302 0.72 ITGB1 (0.34) ITGB1ITGA4ITGB7ARKDM4E

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 6 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-11224600-B2 Compounds for inhibition of alpha 4 beta 7 integrin GILEAD SCIENCES, INC. (US) 2022-01-18 US disclosed
US-11116760-B2 Quinoline derivatives GILEAD SCIENCES, INC. (US) 2021-09-14 US disclosed
US-20200155563-A1 COMPOUNDS FOR INHIBITION OF ALPHA 4 BETA 7 INTEGRIN GILEAD SCIENCES, INC. 2020-05-21 US disclosed
US-20200155538-A1 QUINOLINE DERIVATIVES GILEAD SCIENCES, INC. 2020-05-21 US disclosed
US-20180099005-A1 CHITOSAN COVALENTLY LINKED WITH SMALL MOLECULE INTEGRIN ANTAGONIST FOR TARGETED DELIVERY HOFFMANN-LA ROCHE, INC. 2018-04-12 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 (6 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-20180099005-A1 CHITOSAN COVALENTLY LINKED WITH SMALL MOLECULE INTEGRIN ANTAGONIST FOR TARGETED DELIVERY ITGB1, ITGA4, ITGB4 ITGB1 1/4885ITGA4 2/4885ITGB7 13/4885
US-20230041518-A1 QUINOLINE DERIVATIVES CFTR, NQO1, IRF3 ITGB1 3359/4885ITGA4 3235/4885ITGB7 2700/4885
US-20200155563-A1 COMPOUNDS FOR INHIBITION OF ALPHA 4 BETA 7 INTEGRIN ITGB7, ITGB4, ITGA4 ITGB1 4/4885ITGA4 3/4885ITGB7 1/4885
US-20200155538-A1 QUINOLINE DERIVATIVES CFTR, NQO1, IRF3 ITGB1 3359/4885ITGA4 3235/4885ITGB7 2700/4885
US-11224600-B2 Compounds for inhibition of alpha 4 beta 7 integrin ITGB7, ITGB4, ITGA4 ITGB1 4/4885ITGA4 3/4885ITGB7 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.