SCHEMBL552918

SCHEMBL552918

CC(=O)N1CCC(C(=O)NCc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1

nearest known ligand 0.48

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
NPSR1 Q6W5P4 2/20 0.48
CCR5 P51681 3/20 0.47
MAPT P10636 3/20 0.45
PKM P14618 1/20 0.45
TP53 P04637 1/20 0.45
ALDH1A1 P00352 3/20 0.43
HTR1A P08908 1/20 0.43
HTR1B P28222 1/20 0.43
HTR2A P28223 1/20 0.43
HTR2C P28335 1/20 0.43
HTR2B P41595 1/20 0.43
TSHR P16473 1/20 0.43
ACHE P22303 1/20 0.43
BACE1 P56817 1/20 0.43
MEN1 O00255 1/20 0.43
KMT2A Q03164 1/20 0.43
GLA P06280 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.43

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
SCHEMBL553260 0.89 LIPG (0.48) NPSR1MAPTPKMALDH1A1KMT2A
SCHEMBL553653 0.87 ALDH1A1 (0.54) PKMALDH1A1MEN1KMT2A
SCHEMBL552268 0.87 ALDH1A1 (0.51) PKMALDH1A1MEN1KMT2ASMN1; SMN2
SCHEMBL171732 0.79 LIPG (0.53) NPSR1MAPTALDH1A1KMT2A
SCHEMBL13221145 0.77 F2 (0.42) PKMALDH1A1MEN1KMT2ASMN1; SMN2
SCHEMBL12523750 0.76 LIPG (0.53) ALDH1A1TSHRMEN1KMT2ASMN1; SMN2
SCHEMBL24363869 0.76 QDPR (0.50) ALDH1A1
SCHEMBL30470277 0.76 QDPR (0.50) ALDH1A1
SCHEMBL13242475 0.76 ALDH1A1 (0.56) NPSR1PKMALDH1A1MEN1KMT2A
SCHEMBL3212986 0.75 CA1 (0.54) ALDH1A1KMT2ASMN1; SMN2

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-8354406-B2 Chemical compounds GLAXOSMITHKLINE LLC (US) 2013-01-15 US disclosed
US-20120035164-A1 CHEMICAL COMPOUNDS GLAXOSMITHKLINE LLC 2012-02-09 US disclosed
US-8063071-B2 Chemical compounds GlaxoSmithKline, LLC (US) 2011-11-22 US disclosed
US-20090143372-A1 CHEMICAL COMPOUNDS GLAXOSMITHKLINE LLC 2009-06-04 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 (2 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-20120035164-A1 CHEMICAL COMPOUNDS IKBKG, NFKBIA, RELA NPSR1 2476/4885CCR5 264/4885MAPT 2603/4885
US-20090143372-A1 CHEMICAL COMPOUNDS IKBKG, NFKBIA, RELA NPSR1 2476/4885CCR5 264/4885MAPT 2603/4885

“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.