SCHEMBL2554577

SCHEMBL2554577

CC(C)COCC(=O)OCC(C)C

nearest known ligand 0.47

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TSHR P16473 4/20 0.47
TDP1 Q9NUW8 2/20 0.47
L3MBTL1 Q9Y468 1/20 0.47
ALDH1A1 P00352 3/20 0.45
PPARG P37231 1/20 0.37
NCOA2 Q15596 1/20 0.37
NCOA1 Q15788 1/20 0.37
NPSR1 Q6W5P4 1/20 0.37
NCOA3 Q9Y6Q9 1/20 0.37
POLB P06746 1/20 0.37
GAA P10253 1/20 0.37
P2RX4 Q99571 1/20 0.36
KDM4E B2RXH2 2/20 0.36
HSD17B10 Q99714 2/20 0.36
HPGD P15428 1/20 0.36
MAPT P10636 1/20 0.34
SMN1; SMN2 Q16637 2/20 0.34
LMNA P02545 1/20 0.34

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
SCHEMBL23471031 0.87 TSHR (0.39) TSHRTDP1L3MBTL1ALDH1A1PPARG
SCHEMBL8862687 0.86 TDP1 (0.49) TSHRTDP1L3MBTL1ALDH1A1PPARG
SCHEMBL4465209 0.86 MGAM (0.46) TSHRTDP1L3MBTL1ALDH1A1GAA
SCHEMBL16996644 0.86 TDP1 (0.49) TSHRTDP1L3MBTL1ALDH1A1PPARG
SCHEMBL13863994 0.85 TSHR (0.44) TSHRTDP1L3MBTL1ALDH1A1PPARG
SCHEMBL19418927 0.83 TDP1 (0.46) TSHRTDP1L3MBTL1ALDH1A1PPARG
SCHEMBL13531178 0.83 TDP1 (0.46) TSHRTDP1L3MBTL1ALDH1A1PPARG
SCHEMBL17435832 0.83 TDP1 (0.46) TSHRTDP1L3MBTL1ALDH1A1PPARG
SCHEMBL27646090 0.83 TDP1 (0.42) TSHRTDP1L3MBTL1ALDH1A1HSD17B10
SCHEMBL18635980 0.82 TSHR (0.40) TSHRTDP1L3MBTL1ALDH1A1PPARG

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
EP-2555623-A1 FLAVIN DERIVATIVES BioRelix, Inc. (US) 2013-02-13 EP disclosed
US-20130029980-A1 FLAVIN DERIVATIVES COISH PHILIP D G (US) 2013-01-31 US disclosed
US-20130029980-A1 FLAVIN DERIVATIVES COISH PHILIP D G (US) 2013-01-31 US disclosed
US-20130029980-A1 FLAVIN DERIVATIVES COISH PHILIP D G (US) 2013-01-31 US disclosed
WO-2011126567-A1 FLAVIN DERIVATIVES BIORELIX, INC. (US) 2011-10-13 WO disclosed
WO-2011126567-A1 FLAVIN DERIVATIVES BIORELIX, INC. (US) 2011-10-13 WO disclosed
US-4724049-A USE OF HIGHER BOILING OXYGENATED, NITROGENOUS AND/OR SULFUR-CONTAINING ORGANIC COMPOUNDS AS EXTRACTIVE AGENTS BERG LLOYD (US) 1988-02-09 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-20130029980-A1 FLAVIN DERIVATIVES BLVRB, FLAD1, FDPS TSHR 3098/4885TDP1 828/4885L3MBTL1 646/4885

“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.