SCHEMBL21991877

SCHEMBL21991877

CCC(C)(C)n1cc(-c2cccc(F)c2)nn1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CHRNB2 P17787 3/20 0.43
▸ CHRNB4 P30926 3/20 0.43
▸ CHRNA3 P32297 3/20 0.43
▸ CHRNA7 P36544 3/20 0.43
▸ CHRNA4 P43681 3/20 0.43
▸ F2RL3 Q96RI0 1/20 0.41
▸ TLR8 Q9NR97 1/20 0.41
▸ LGALS3 P17931 6/20 0.40
▸ LGALS1 P09382 3/20 0.40
▸ LGALS8 O00214 1/20 0.40
▸ CA12 O43570 1/20 0.38
▸ CA9 Q16790 1/20 0.38
▸ IDO1 P14902 1/20 0.37
▸ ROCK2 O75116 1/20 0.37
▸ PIM1 P11309 1/20 0.37
▸ GSK3B P49841 1/20 0.37
▸ AURKB Q96GD4 1/20 0.37
▸ KDM4E B2RXH2 2/20 0.36
▸ MAPT P10636 2/20 0.36
▸ MEN1 O00255 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
SCHEMBL15835844 0.87 CHRNB2 (0.47) CHRNB2CHRNB4CHRNA3CHRNA7CHRNA4
SCHEMBL22821490 0.82 CYP19A1 (0.46) KDM4EMAPTMEN1KMT2AALDH1A1
SCHEMBL22821501 0.78 LGALS3 (0.38) LGALS3LGALS1
SCHEMBL22868183 0.77 ROCK2 (0.47) CHRNB2CHRNB4CHRNA3CHRNA7CHRNA4
SCHEMBL2742892 0.74 CHRNB2 (0.49) CHRNB2CHRNB4CHRNA3CHRNA7CHRNA4
SCHEMBL3593842 0.71 CHRNB2 (0.49) CHRNB2CHRNB4CHRNA3CHRNA7CHRNA4
SCHEMBL22050888 0.71 CHRNB2 (0.46) CHRNB2CHRNB4CHRNA3CHRNA7CHRNA4
SCHEMBL4214837 0.70 TLR8 (0.57) CHRNB2CHRNB4CHRNA3CHRNA7CHRNA4
SCHEMBL13036563 0.69 CYP19A1 (0.47) CA12CA9KMT2ALMNA
SCHEMBL31469553 0.69 CHRNB2 (0.44) CHRNB2CHRNB4CHRNA3CHRNA7CHRNA4

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-11548908-B2 Heterobifunctional inhibitors of E-selectin and galectin-3 GLYCOMIMETICS, INC. (US) 2023-01-10 — — US disclosed
US-11197877-B2 Galactopyranosyl-cyclohexyl derivauves as E-selectin antagonists GLYCOMIMETICS. INC. (US) 2021-12-14 — — US disclosed
US-20200399301-A1 HETEROBIFUNCTIONAL INHIBITORS OF E-SELECTIN AND GALECTIN-3 GLYCOMIMETICS, INC. (US) 2020-12-24 — — US disclosed
US-20200129536-A1 GALACTOPYRANOSYL-CYCLOHEXYL DERIVATIVES AS E-SELECTIN ANTAGONISTS GLYCOMIMETICS, INC. (US) 2020-04-30 — — 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-11197877-B2 Galactopyranosyl-cyclohexyl derivauves as E-selectin antagonists SELE, SELPLG, SELP CHRNB2 2245/4885CHRNB4 2336/4885CHRNA3 1690/4885
US-20200399301-A1 HETEROBIFUNCTIONAL INHIBITORS OF E-SELECTIN AND GALECTIN-3 LGALS3, LGALS3BP, LGALS1 CHRNB2 3160/4885CHRNB4 3524/4885CHRNA3 1900/4885
US-11548908-B2 Heterobifunctional inhibitors of E-selectin and galectin-3 LGALS3, LGALS3BP, LGALS1 CHRNB2 3160/4885CHRNB4 3524/4885CHRNA3 1900/4885
US-20200129536-A1 GALACTOPYRANOSYL-CYCLOHEXYL DERIVATIVES AS E-SELECTIN ANTAGONISTS SELE, SELPLG, SELP CHRNB2 1942/4885CHRNB4 2151/4885CHRNA3 1611/4885

“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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