SCHEMBL630049

SCHEMBL630049

CN(C)CCOc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)NC2CCCCC2)cc1

nearest known ligand 0.47

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
KCNQ1 P51787 1/20 0.47
BDKRB1 P46663 12/20 0.46
POLB P06746 1/20 0.45
HCRTR1 O43613 1/20 0.44
HCRTR2 O43614 1/20 0.44
ITGB1 P05556 2/20 0.41
ITGA4 P13612 1/20 0.41
ITGB7 P26010 1/20 0.41
ITGA5 P08648 1/20 0.41
YAP1 P46937 1/20 0.41
UTS2R Q9UKP6 1/20 0.41
MMP1 P03956 1/20 0.40
ADAM17 P78536 1/20 0.40

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
SCHEMBL1382749 1.00 KCNQ1 (0.47) KCNQ1BDKRB1POLBHCRTR1HCRTR2
SCHEMBL631454 0.90 BDKRB1 (0.45) KCNQ1BDKRB1YAP1UTS2R
SCHEMBL629927 0.88 KCNQ1 (0.47) KCNQ1BDKRB1POLBHCRTR1HCRTR2
SCHEMBL630124 0.87 POLB (0.51) KCNQ1BDKRB1POLBHCRTR1HCRTR2
SCHEMBL1380661 0.84 KCNQ1 (0.56) KCNQ1BDKRB1POLBHCRTR1HCRTR2
SCHEMBL630034 0.84 KCNQ1 (0.56) KCNQ1BDKRB1POLBHCRTR1HCRTR2
SCHEMBL1383354 0.83 KCNQ1 (0.48) KCNQ1BDKRB1POLBHCRTR1HCRTR2
SCHEMBL629996 0.83 KCNQ1 (0.48) KCNQ1BDKRB1POLBHCRTR1HCRTR2
SCHEMBL1384581 0.80 POLB (0.52) KCNQ1BDKRB1POLBHCRTR1HCRTR2
SCHEMBL630359 0.80 POLB (0.52) KCNQ1BDKRB1POLBHCRTR1HCRTR2

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
EP-1778637-B1 FKBP-binding composition and pharmaceutical use thereof AVENTIS PHARMA INC (US) 2012-02-22 EP claimed
EP-1778637-B1 FKBP-binding composition and pharmaceutical use thereof AVENTIS PHARMA INC (US) 2012-02-22 EP disclosed
US-7777042-B2 N-sulfonylpipecolic acid derivative FKBP binding composition and pharmaceutical use thereof AVENTIS PHARMACEUTICALS INC. (US) 2010-08-17 US disclosed
US-7777042-B2 N-sulfonylpipecolic acid derivative FKBP binding composition and pharmaceutical use thereof AVENTIS PHARMACEUTICALS INC. (US) 2010-08-17 US disclosed
US-20080139556-A1 FKBP BINDING COMPOSITION AND PHARMACEUTICAL USE THEREOF AVENTIS PHARMACEUTICALS INC. (US) 2008-06-12 US disclosed
US-20080139556-A1 FKBP BINDING COMPOSITION AND PHARMACEUTICAL USE THEREOF AVENTIS PHARMACEUTICALS INC. (US) 2008-06-12 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 (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-20080139556-A1 FKBP BINDING COMPOSITION AND PHARMACEUTICAL USE THEREOF FKBP1A, FKBP1B, FKBP3 KCNQ1 4358/4885BDKRB1 2893/4885POLB 4105/4885

“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.