SCHEMBL22016226

SCHEMBL22016226

CC(C)NC(c1ccc(C#N)cc1)C(F)(F)F

nearest known ligand 0.51

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ CTSL P07711 16/20 0.51
▸ CTSS P25774 13/20 0.51
▸ CTSK P43235 12/20 0.51
▸ CTSB P07858 10/20 0.51
▸ KIF11 P52732 1/20 0.43
▸ ALDH1A1 P00352 1/20 0.38
▸ CYP2A6 P11509 1/20 0.38
▸ GRIA1 P42261 1/20 0.37
▸ GRIA2 P42262 1/20 0.37
▸ GRIA3 P42263 1/20 0.37
▸ GRIA4 P48058 1/20 0.37
▸ CTSV O60911 2/20 0.37
▸ CTSF Q9UBX1 2/20 0.37
▸ LOXL2 Q9Y4K0 1/20 0.36

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
SCHEMBL24312112 0.79 CTSL (0.46) CTSLCTSSCTSKCTSBKIF11
SCHEMBL22017080 0.77 PDE2A (0.46) KIF11ALDH1A1
SCHEMBL22017352 0.77 PDE2A (0.46) KIF11ALDH1A1
SCHEMBL22017349 0.77 PDE2A (0.46) KIF11ALDH1A1
SCHEMBL22016893 0.77 CTSL (0.47) CTSLCTSSCTSKCTSB
SCHEMBL16105512 0.77 CTSL (0.47) CTSLCTSSCTSKCTSB
SCHEMBL22016892 0.77 CTSL (0.47) CTSLCTSSCTSKCTSB
SCHEMBL22017093 0.76 PRCP (0.45) —
SCHEMBL22016223 0.76 PRCP (0.45) —
SCHEMBL22016889 0.76 PRCP (0.45) —

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-20220152014-A1 COMPOUNDS FOR INHIBITION OF ALPHA 4 BETA 7 INTEGRIN GILEAD SCIENCES, INC. (US) 2022-05-19 — — US disclosed
US-20220119383-A1 QUINOLINE DERIVATIVES AS ALPHA4BETA7 INTEGRIN INHIBITORS GILEAD SCIENCES, INC. 2022-04-21 — — US disclosed
US-11179383-B2 Compounds for inhibition of α4β7 integrin GILEAD SCIENCES, INC. (US) 2021-11-23 — — US disclosed
US-11116760-B2 Quinoline derivatives GILEAD SCIENCES, INC. (US) 2021-09-14 — — US disclosed
US-20200163953-A1 Compounds for Inhibition of Alpha 4 Beta 7 Integrin GILEAD SCIENCES, INC. 2020-05-28 — — 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 (7 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-20200163953-A1 Compounds for Inhibition of Alpha 4 Beta 7 Integrin ITGB7, ITGB4, ITGA4 CTSL 2027/4885CTSS 2859/4885CTSK 2184/4885
US-11179383-B2 Compounds for inhibition of α4β7 integrin ITGB7, ITGB4, ITGA4 CTSL 2816/4885CTSS 3204/4885CTSK 2608/4885
US-20230041518-A1 QUINOLINE DERIVATIVES CFTR, NQO1, IRF3 CTSL 933/4885CTSS 1062/4885CTSK 987/4885
US-20200155538-A1 QUINOLINE DERIVATIVES CFTR, NQO1, IRF3 CTSL 933/4885CTSS 1062/4885CTSK 987/4885
US-20220119383-A1 QUINOLINE DERIVATIVES AS ALPHA4BETA7 INTEGRIN INHIBITORS ITGB7, ITGB1, ITGA2B CTSL 2199/4885CTSS 2419/4885CTSK 2305/4885
US-20220152014-A1 COMPOUNDS FOR INHIBITION OF ALPHA 4 BETA 7 INTEGRIN ITGB7, ITGB4, ITGA4 CTSL 2027/4885CTSS 2859/4885CTSK 2184/4885
US-11116760-B2 Quinoline derivatives CFTR, NQO1, IRF3 CTSL 933/4885CTSS 1062/4885CTSK 987/4885

“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.

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