SCHEMBL22016339

SCHEMBL22016339

CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3ncccc23)C(=O)OCCN2CCOCC2)c(F)c1)C(F)(F)F

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 6/20 0.39
ITGA4 P13612 6/20 0.39
ITGB7 P26010 6/20 0.39
BRAF P15056 1/20 0.34
HTR2A P28223 3/20 0.34
KCNH2 Q12809 2/20 0.34
SLC6A2 P23975 1/20 0.34
OPRK1 P41145 1/20 0.34
HTR2B P41595 1/20 0.34
SLC6A3 Q01959 1/20 0.34
PDE4D Q08499 1/20 0.34
CNR2 P34972 4/20 0.33
GRM4 Q14833 3/20 0.32
MET P08581 2/20 0.32
PDGFRB P09619 1/20 0.32
KIT P10721 1/20 0.32
KDR P35968 1/20 0.32
FLT3 P36888 1/20 0.32
HTR2C P28335 1/20 0.32
MAPK14 Q16539 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
SCHEMBL22016970 0.91 ITGB1 (0.43) ITGB1ITGA4ITGB7
SCHEMBL22016973 0.91 ITGB1 (0.43) ITGB1ITGA4ITGB7
SCHEMBL22016954 0.91 ITGB1 (0.39) ITGB1ITGA4ITGB7GRM4
SCHEMBL21957313 0.89 ITGB1 (0.49) ITGB1ITGA4ITGB7
SCHEMBL21957315 0.89 ITGB1 (0.49) ITGB1ITGA4ITGB7
SCHEMBL22016617 0.89 ITGB1 (0.49) ITGB1ITGA4ITGB7
SCHEMBL22017579 0.88 ITGB1 (0.40) ITGB1ITGA4ITGB7
SCHEMBL22016967 0.87 ITGB1 (0.39) ITGB1ITGA4ITGB7
SCHEMBL22017222 0.87 ITGB1 (0.40) ITGB1ITGA4ITGB7
SCHEMBL21956873 0.86 ITGB1 (0.49) ITGB1ITGA4ITGB7

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 4 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-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.