SCHEMBL3316739

SCHEMBL3316739

C[C@@](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)(NC(=O)[C@@H]1CCCCN1S(C)(=O)=O)C(=O)O

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 2/20 0.42
ITGAV P06756 1/20 0.42
ABL1 P00519 1/20 0.40
KCNH2 Q12809 1/20 0.36
HRH3 Q9Y5N1 1/20 0.36
HSD11B1 P28845 2/20 0.36
NPY4R P50391 2/20 0.36
ITGA4 P13612 1/20 0.35
ITGB7 P26010 1/20 0.35
KCNQ1 P51787 1/20 0.35
FKBP1A P62942 3/20 0.34
PKM P14618 2/20 0.34
SMN1; SMN2 Q16637 3/20 0.33
HCRTR1 O43613 2/20 0.33
HCRTR2 O43614 2/20 0.33
MAPT P10636 2/20 0.33
HTT P42858 2/20 0.33
ALDH1A1 P00352 1/20 0.33
LMNA P02545 1/20 0.33
GLA P06280 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
SCHEMBL5175652 0.89 L3MBTL1 (0.42) ITGB1ITGAVITGA4ITGB7FKBP1A
SCHEMBL3312810 0.83 ITGB1 (0.60) ITGB1ITGAVABL1ITGA4ITGB7
SCHEMBL3316735 0.80 ITGB1 (0.50) ITGB1ITGAVABL1KCNH2HRH3
SCHEMBL3319930 0.78 ITGB1 (0.61) ITGB1ITGAVABL1KCNH2HRH3
SCHEMBL1028112 0.77 ITGB1 (0.55) ITGB1ITGAVABL1KCNH2HRH3
SCHEMBL1030228 0.76 ITGB1 (0.49) ITGB1ITGAVABL1HRH3SMN1; SMN2
SCHEMBL3314608 0.76 ITGB1 (0.46) ITGB1ITGAVABL1ITGA4ITGB7
SCHEMBL5173393 0.74 ITGB1 (0.44) ITGB1ITGAVABL1KCNH2ITGA4
SCHEMBL3320849 0.73 ITGB1 (0.56) ITGB1ITGAVITGA4ITGB7KCNQ1
SCHEMBL3313216 0.73 ITGB1 (0.50) ITGB1ITGAVABL1ITGA4ITGB7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100105681-A1 2,6-QUINOLINYL AND 2,6-NAPHTHYL DERIVATIVES, PROCESSES FOR PREPARING THEM AND THEIR USES AS VLA-4 INHIBITORS LASSOIE MARIE-AGNES 2010-04-29 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 (1 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-20100105681-A1 2,6-QUINOLINYL AND 2,6-NAPHTHYL DERIVATIVES, PROCESSES FOR PREPARING THEM AND THEIR USES AS VLA-4 INHIBITORS SCN4A, NECTIN4, VPS4B ITGB1 274/4885ITGAV 65/4885ABL1 81/4885

“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.